methyl 3-[(3S,4R)-1-[(2Z)-2-chloro-3-phenylprop-2-en-1-yl]-4-[4-(2-methoxyphenyl)piperazin-1-yl]piperidin-3-yl]propanoate

• ChemBase ID: 838354
• Molecular Formular: C29H38ClN3O3
• Molecular Mass: 512.08332
• Monoisotopic Mass: 511.26016977
• SMILES: N1([C@H]2[C@H](CN(C/C(=C/c3ccccc3)/Cl)CC2)CCC(=O)OC)CCN(c2c(OC)cccc2)CC1
• Canonical SMILES: COC(=O)CC[C@H]1CN(CC[C@H]1N1CCN(CC1)c1ccccc1OC)C/C(=C/c1ccccc1)/Cl
• InChI: InChI=1S/C29H38ClN3O3/c1-35-28-11-7-6-10-27(28)33-18-16-32(17-19-33)26-14-15-31(21-24(26)12-13-29(34)36-2)22-25(30)20-23-8-4-3-5-9-23/h3-11,20,24,26H,12-19,21-22H2,1-2H3/b25-20-/t24-,26+/m0/s1
• InChIKey: GQPAYVJMZJOHKU-VNDKTIBFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-[(3S,4R)-1-[(2Z)-2-chloro-3-phenylprop-2-en-1-yl]-4-[4-(2-methoxyphenyl)piperazin-1-yl]piperidin-3-yl]propanoate
• IUPAC Traditional name: methyl 3-[(3S,4R)-1-[(2Z)-2-chloro-3-phenylprop-2-en-1-yl]-4-[4-(2-methoxyphenyl)piperazin-1-yl]piperidin-3-yl]propanoate
• Synonyms: methyl 3-{(3S*,4R*)-1-[(2Z)-2-chloro-3-phenyl-2-propen-1-yl]-4-[4-(2-methoxyphenyl)-1-piperazinyl]-3-piperidinyl}propanoate

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.8111292
• LogD (pH = 7.4): 3.0560462
• Log P: 4.562809
• Molar Refractivity: 148.1513 cm^3
• Polarizability: 57.06548 Å^3
• Polar Surface Area: 45.25 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 4.3
• LOG S: -4.95
• Polar Surface Area: 45.25 Å^2
• Rotatable Bonds: 8