ethyl 1-(5-chloro-3-methyl-1H-indole-2-carbonyl)-4-(cyclopropylmethyl)piperidine-4-carboxylate

• ChemBase编号: 784912
• 分子式: C22H27ClN2O3
• 平均质量: 402.91438
• 单一同位素质量: 402.17102041
• SMILES: c1([nH]c2c(c1C)cc(cc2)Cl)C(=O)N1CCC(C(=O)OCC)(CC2CC2)CC1
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)C(=O)c1[nH]c2c(c1C)cc(cc2)Cl)CC1CC1
• InChI: InChI=1S/C22H27ClN2O3/c1-3-28-21(27)22(13-15-4-5-15)8-10-25(11-9-22)20(26)19-14(2)17-12-16(23)6-7-18(17)24-19/h6-7,12,15,24H,3-5,8-11,13H2,1-2H3
• InChIKey: XWZGQPXFXVFJQR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-(5-chloro-3-methyl-1H-indole-2-carbonyl)-4-(cyclopropylmethyl)piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-(5-chloro-3-methyl-1H-indole-2-carbonyl)-4-(cyclopropylmethyl)piperidine-4-carboxylate
• 别名: ethyl 1-[(5-chloro-3-methyl-1H-indol-2-yl)carbonyl]-4-(cyclopropylmethyl)-4-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 13.404045
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.2517247
• LogD (pH = 7.4): 4.2517247
• Log P: 4.2517247
• 摩尔折射率: 110.0888 cm^3
• 极化性: 43.40615 Å^3
• 极化表面积: 62.4 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.37
• LOG S: -6.78
• 极化表面积: 62.4 Å^2
• 可自由旋转的化学键: 4