1-(carbamoylmethyl)-N-{5H,6H,7H,8H,9H,10H-cyclohepta[b]indol-2-ylmethyl}piperidine-4-carboxamide

• ChemBase编号: 489958
• 分子式: C22H30N4O2
• 平均质量: 382.4992
• 单一同位素质量: 382.23687622
• SMILES: [nH]1c2c(c3c1ccc(c3)CNC(=O)C1CCN(CC(=O)N)CC1)CCCCC2
• Canonical SMILES: NC(=O)CN1CCC(CC1)C(=O)NCc1ccc2c(c1)c1CCCCCc1[nH]2
• InChI: InChI=1S/C22H30N4O2/c23-21(27)14-26-10-8-16(9-11-26)22(28)24-13-15-6-7-20-18(12-15)17-4-2-1-3-5-19(17)25-20/h6-7,12,16,25H,1-5,8-11,13-14H2,(H2,23,27)(H,24,28)
• InChIKey: MXWANCDZCBAIHW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(carbamoylmethyl)-N-{5H,6H,7H,8H,9H,10H-cyclohepta[b]indol-2-ylmethyl}piperidine-4-carboxamide
• IUPAC传统名: 1-(carbamoylmethyl)-N-{5H,6H,7H,8H,9H,10H-cyclohepta[b]indol-2-ylmethyl}piperidine-4-carboxamide
• 别名: 1-(2-amino-2-oxoethyl)-N-(5,6,7,8,9,10-hexahydrocyclohepta[b]indol-2-ylmethyl)piperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.613056
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -6.9998024E-4
• LogD (pH = 7.4): 1.5637214
• Log P: 1.8352059
• 摩尔折射率: 110.8095 cm^3
• 极化性: 43.639526 Å^3
• 极化表面积: 91.22 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 2.2
• LOG S: -3.87
• 极化表面积: 91.22 Å^2
• 可自由旋转的化学键: 5