ethyl 4-[(4-chlorophenyl)methyl]-1-[3-(1-methylcyclopropyl)propanoyl]piperidine-4-carboxylate

• ChemBase编号: 644779
• 分子式: C22H30ClNO3
• 平均质量: 391.9315
• 单一同位素质量: 391.19142151
• SMILES: N1(C(=O)CCC2(CC2)C)CCC(C(=O)OCC)(Cc2ccc(Cl)cc2)CC1
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)C(=O)CCC1(C)CC1)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C22H30ClNO3/c1-3-27-20(26)22(16-17-4-6-18(23)7-5-17)12-14-24(15-13-22)19(25)8-9-21(2)10-11-21/h4-7H,3,8-16H2,1-2H3
• InChIKey: RXVQKGLDEYFQEB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[(4-chlorophenyl)methyl]-1-[3-(1-methylcyclopropyl)propanoyl]piperidine-4-carboxylate
• IUPAC传统名: ethyl 4-[(4-chlorophenyl)methyl]-1-[3-(1-methylcyclopropyl)propanoyl]piperidine-4-carboxylate
• 别名: ethyl 4-(4-chlorobenzyl)-1-[3-(1-methylcyclopropyl)propanoyl]-4-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.4443207
• LogD (pH = 7.4): 4.4443216
• Log P: 4.4443216
• 摩尔折射率: 107.2111 cm^3
• 极化性: 42.17639 Å^3
• 极化表面积: 46.61 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: 3
• 质子供体: 0
• Log P: 4.19
• LOG S: -4.45
• 极化表面积: 46.61 Å^2
• 可自由旋转的化学键: 6