methyl 3-[(3S,4R)-4-[4-(2-methoxyphenyl)piperazin-1-yl]-1-(naphthalen-1-ylmethyl)piperidin-3-yl]propanoate

• ChemBase ID: 504682
• Molecular Formular: C31H39N3O3
• Molecular Mass: 501.65966
• Monoisotopic Mass: 501.29914212
• SMILES: N1([C@H]2[C@H](CN(Cc3c4c(ccc3)cccc4)CC2)CCC(=O)OC)CCN(c2c(OC)cccc2)CC1
• Canonical SMILES: COC(=O)CC[C@H]1CN(CC[C@H]1N1CCN(CC1)c1ccccc1OC)Cc1cccc2c1cccc2
• InChI: InChI=1S/C31H39N3O3/c1-36-30-13-6-5-12-29(30)34-20-18-33(19-21-34)28-16-17-32(23-26(28)14-15-31(35)37-2)22-25-10-7-9-24-8-3-4-11-27(24)25/h3-13,26,28H,14-23H2,1-2H3/t26-,28+/m0/s1
• InChIKey: WFQNGBRCFASANC-XTEPFMGCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-[(3S,4R)-4-[4-(2-methoxyphenyl)piperazin-1-yl]-1-(naphthalen-1-ylmethyl)piperidin-3-yl]propanoate
• IUPAC Traditional name: methyl 3-[(3S,4R)-4-[4-(2-methoxyphenyl)piperazin-1-yl]-1-(naphthalen-1-ylmethyl)piperidin-3-yl]propanoate
• Synonyms: methyl 3-[(3S*,4R*)-4-[4-(2-methoxyphenyl)-1-piperazinyl]-1-(1-naphthylmethyl)-3-piperidinyl]propanoate

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.2213316
• LogD (pH = 7.4): 2.0608864
• Log P: 4.705607
• Molar Refractivity: 149.5667 cm^3
• Polarizability: 59.273205 Å^3
• Polar Surface Area: 45.25 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 4.5
• LOG S: -4.62
• Polar Surface Area: 45.25 Å^2
• Rotatable Bonds: 7