N-[(1-ethylpyrrolidin-2-yl)methyl]-N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-1H-indole-6-carboxamide

• ChemBase编号: 344159
• 分子式: C25H38N4O2
• 平均质量: 426.59482
• 单一同位素质量: 426.29947648
• SMILES: N(C(=O)c1cc2[nH]ccc2cc1)(CC1N(CCC1)CC)CC1CCN(CC1)CCOC
• Canonical SMILES: COCCN1CCC(CC1)CN(C(=O)c1ccc2c(c1)[nH]cc2)CC1CCCN1CC
• InChI: InChI=1S/C25H38N4O2/c1-3-28-12-4-5-23(28)19-29(18-20-9-13-27(14-10-20)15-16-31-2)25(30)22-7-6-21-8-11-26-24(21)17-22/h6-8,11,17,20,23,26H,3-5,9-10,12-16,18-19H2,1-2H3
• InChIKey: FTGALRXGFVHBMM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-ethylpyrrolidin-2-yl)methyl]-N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-1H-indole-6-carboxamide
• IUPAC传统名: N-[(1-ethylpyrrolidin-2-yl)methyl]-N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-1H-indole-6-carboxamide
• 别名: N-[(1-ethyl-2-pyrrolidinyl)methyl]-N-{[1-(2-methoxyethyl)-4-piperidinyl]methyl}-1H-indole-6-carboxamide

理论计算性质

JChem

• Acid pKa: 15.055723
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.420736
• LogD (pH = 7.4): -0.028776508
• Log P: 2.6514487
• 摩尔折射率: 127.3078 cm^3
• 极化性: 50.14163 Å^3
• 极化表面积: 51.81 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: 4
• 质子供体: 1
• Log P: 3.29
• LOG S: -2.06
• 极化表面积: 51.81 Å^2
• 可自由旋转的化学键: 7