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

• ChemBase编号: 831138
• 分子式: C26H31N3O3
• 平均质量: 433.54264
• 单一同位素质量: 433.23654187
• SMILES: n1(cc(c2c1cccc2)CN1CC(C(=O)OCC)(Cc2ccccc2)CCC1)CC(=O)N
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)Cc1cn(c2c1cccc2)CC(=O)N)Cc1ccccc1
• InChI: InChI=1S/C26H31N3O3/c1-2-32-25(31)26(15-20-9-4-3-5-10-20)13-8-14-28(19-26)16-21-17-29(18-24(27)30)23-12-7-6-11-22(21)23/h3-7,9-12,17H,2,8,13-16,18-19H2,1H3,(H2,27,30)
• InChIKey: OFMHFGVHAHXCSQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-benzyl-1-{[1-(carbamoylmethyl)-1H-indol-3-yl]methyl}piperidine-3-carboxylate
• IUPAC传统名: ethyl 3-benzyl-1-{[1-(carbamoylmethyl)indol-3-yl]methyl}piperidine-3-carboxylate
• 别名: ethyl 1-{[1-(2-amino-2-oxoethyl)-1H-indol-3-yl]methyl}-3-benzyl-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): 0.36326241
• LogD (pH = 7.4): 1.5579973
• Log P: 3.7742283
• 摩尔折射率: 125.4333 cm^3
• 极化性: 50.009117 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: 4.54
• LOG S: -3.25
• 极化表面积: 77.56 Å^2
• 可自由旋转的化学键: 7