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

• ChemBase编号: 410080
• 分子式: C32H41N3O4
• 平均质量: 531.68564
• 单一同位素质量: 531.30970681
• SMILES: N1([C@H]2[C@H](CN(Cc3c4c(c(cc3)OC)cccc4)CC2)CCC(=O)OC)CCN(c2c(OC)cccc2)CC1
• Canonical SMILES: COC(=O)CC[C@H]1CN(CC[C@H]1N1CCN(CC1)c1ccccc1OC)Cc1ccc(c2c1cccc2)OC
• InChI: InChI=1S/C32H41N3O4/c1-37-30-14-12-24(26-8-4-5-9-27(26)30)22-33-17-16-28(25(23-33)13-15-32(36)39-3)34-18-20-35(21-19-34)29-10-6-7-11-31(29)38-2/h4-12,14,25,28H,13,15-23H2,1-3H3/t25-,28+/m0/s1
• InChIKey: SADIWQFHQRITTR-LBNVMWSVSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-[(3S,4R)-1-[(4-methoxynaphthalen-1-yl)methyl]-4-[4-(2-methoxyphenyl)piperazin-1-yl]piperidin-3-yl]propanoate
• IUPAC传统名: methyl 3-[(3S,4R)-1-[(4-methoxynaphthalen-1-yl)methyl]-4-[4-(2-methoxyphenyl)piperazin-1-yl]piperidin-3-yl]propanoate
• 别名: methyl 3-{(3S*,4R*)-1-[(4-methoxy-1-naphthyl)methyl]-4-[4-(2-methoxyphenyl)-1-piperazinyl]-3-piperidinyl}propanoate

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.35136303
• LogD (pH = 7.4): 2.1072934
• Log P: 4.547936
• 摩尔折射率: 156.0299 cm^3
• 极化性: 61.77084 Å^3
• 极化表面积: 54.48 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.42
• LOG S: -4.5
• 极化表面积: 54.48 Å^2
• 可自由旋转的化学键: 7