ethyl 1-{3-[(1R,4R)-2-azabicyclo[2.2.1]heptan-2-yl]propanoyl}-4-[(2-chlorophenyl)methyl]piperidine-4-carboxylate

• ChemBase编号: 578214
• 分子式: C24H33ClN2O3
• 平均质量: 432.98342
• 单一同位素质量: 432.21797061
• SMILES: N1([C@H]2C[C@H](C1)CC2)CCC(=O)N1CCC(C(=O)OCC)(Cc2c(Cl)cccc2)CC1
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)C(=O)CCN1C[C@H]2C[C@H]1CC2)Cc1ccccc1Cl
• InChI: InChI=1S/C24H33ClN2O3/c1-2-30-23(29)24(16-19-5-3-4-6-21(19)25)10-13-26(14-11-24)22(28)9-12-27-17-18-7-8-20(27)15-18/h3-6,18,20H,2,7-17H2,1H3/t18-,20-/m1/s1
• InChIKey: AOKGHCLTTDJXAM-UYAOXDASSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-{3-[(1R,4R)-2-azabicyclo[2.2.1]heptan-2-yl]propanoyl}-4-[(2-chlorophenyl)methyl]piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-{3-[(1R,4R)-2-azabicyclo[2.2.1]heptan-2-yl]propanoyl}-4-[(2-chlorophenyl)methyl]piperidine-4-carboxylate
• 别名: ethyl 1-{3-[(1R*,4R*)-2-azabicyclo[2.2.1]hept-2-yl]propanoyl}-4-(2-chlorobenzyl)-4-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.24024701
• LogD (pH = 7.4): 1.3914809
• Log P: 3.6613925
• 摩尔折射率: 118.8413 cm^3
• 极化性: 46.661076 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.94
• LOG S: -5.72
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 6