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

• ChemBase ID: 523674
• Molecular Formular: C29H39N3O3
• Molecular Mass: 477.63826
• Monoisotopic Mass: 477.29914212
• SMILES: N1([C@H]2[C@H](CN(CC2)C/C=C/c2ccccc2)CCC(=O)OC)CCN(c2c(OC)cccc2)CC1
• Canonical SMILES: COC(=O)CC[C@H]1CN(C/C=C/c2ccccc2)CC[C@H]1N1CCN(CC1)c1ccccc1OC
• InChI: InChI=1S/C29H39N3O3/c1-34-28-13-7-6-12-27(28)32-21-19-31(20-22-32)26-16-18-30(23-25(26)14-15-29(33)35-2)17-8-11-24-9-4-3-5-10-24/h3-13,25-26H,14-23H2,1-2H3/b11-8+/t25-,26+/m0/s1
• InChIKey: RDVLEGDGKRWUMH-PEWONRNSSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.24252416
• LogD (pH = 7.4): 2.4523463
• Log P: 4.326046
• Molar Refractivity: 143.4351 cm^3
• Polarizability: 55.256767 Å^3
• Polar Surface Area: 45.25 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.74
• LOG S: -4.91
• Polar Surface Area: 45.25 Å^2
• Rotatable Bonds: 8