N-[2-(3-carbamoylpiperidin-1-yl)ethyl]-3,4,7-trimethyl-1H-indole-2-carboxamide

• ChemBase编号: 592624
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: c1(c(c2c([nH]1)c(ccc2C)C)C)C(=O)NCCN1CC(C(=O)N)CCC1
• Canonical SMILES: NC(=O)C1CCCN(C1)CCNC(=O)c1[nH]c2c(c1C)c(C)ccc2C
• InChI: InChI=1S/C20H28N4O2/c1-12-6-7-13(2)17-16(12)14(3)18(23-17)20(26)22-8-10-24-9-4-5-15(11-24)19(21)25/h6-7,15,23H,4-5,8-11H2,1-3H3,(H2,21,25)(H,22,26)
• InChIKey: PVHCFDVWVUOGNB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3-carbamoylpiperidin-1-yl)ethyl]-3,4,7-trimethyl-1H-indole-2-carboxamide
• IUPAC传统名: N-[2-(3-carbamoylpiperidin-1-yl)ethyl]-3,4,7-trimethyl-1H-indole-2-carboxamide
• 别名: N-{2-[3-(aminocarbonyl)-1-piperidinyl]ethyl}-3,4,7-trimethyl-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.231948
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -0.65801334
• LogD (pH = 7.4): 1.1144346
• Log P: 2.0473094
• 摩尔折射率: 104.1899 cm^3
• 极化性: 40.402103 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: 2.14
• LOG S: -3.63
• 极化表面积: 91.22 Å^2
• 可自由旋转的化学键: 5