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

• ChemBase编号: 504682
• 分子式: C31H39N3O3
• 平均质量: 501.65966
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: methyl 3-[(3S,4R)-4-[4-(2-methoxyphenyl)piperazin-1-yl]-1-(naphthalen-1-ylmethyl)piperidin-3-yl]propanoate
• IUPAC传统名: methyl 3-[(3S,4R)-4-[4-(2-methoxyphenyl)piperazin-1-yl]-1-(naphthalen-1-ylmethyl)piperidin-3-yl]propanoate
• 别名: methyl 3-[(3S*,4R*)-4-[4-(2-methoxyphenyl)-1-piperazinyl]-1-(1-naphthylmethyl)-3-piperidinyl]propanoate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.2213316
• LogD (pH = 7.4): 2.0608864
• Log P: 4.705607
• 摩尔折射率: 149.5667 cm^3
• 极化性: 59.273205 Å^3
• 极化表面积: 45.25 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.5
• LOG S: -4.62
• 极化表面积: 45.25 Å^2
• 可自由旋转的化学键: 7