ethyl 1-{[1-(carbamoylmethyl)-1H-indol-3-yl]methyl}-3-[(2-methylphenyl)methyl]piperidine-3-carboxylate

• ChemBase编号: 442008
• 分子式: C27H33N3O3
• 平均质量: 447.56922
• 单一同位素质量: 447.25219193
• SMILES: n1(cc(c2c1cccc2)CN1CC(C(=O)OCC)(Cc2c(C)cccc2)CCC1)CC(=O)N
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)Cc1cn(c2c1cccc2)CC(=O)N)Cc1ccccc1C
• InChI: InChI=1S/C27H33N3O3/c1-3-33-26(32)27(15-21-10-5-4-9-20(21)2)13-8-14-29(19-27)16-22-17-30(18-25(28)31)24-12-7-6-11-23(22)24/h4-7,9-12,17H,3,8,13-16,18-19H2,1-2H3,(H2,28,31)
• InChIKey: XOKRJONMQDTYQF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-{[1-(carbamoylmethyl)-1H-indol-3-yl]methyl}-3-[(2-methylphenyl)methyl]piperidine-3-carboxylate
• IUPAC传统名: ethyl 1-{[1-(carbamoylmethyl)indol-3-yl]methyl}-3-[(2-methylphenyl)methyl]piperidine-3-carboxylate
• 别名: ethyl 1-{[1-(2-amino-2-oxoethyl)-1H-indol-3-yl]methyl}-3-(2-methylbenzyl)-3-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 16.082998
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.8800794
• LogD (pH = 7.4): 2.088184
• Log P: 4.2876496
• 摩尔折射率: 130.4745 cm^3
• 极化性: 51.77514 Å^3
• 极化表面积: 77.56 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.99
• LOG S: -3.65
• 极化表面积: 77.56 Å^2
• 可自由旋转的化学键: 7