3-{1-[(1-ethyl-1H-indol-3-yl)methyl]piperidin-4-yl}-N-[(1-ethylpyrrolidin-2-yl)methyl]propanamide

• ChemBase编号: 534923
• 分子式: C26H40N4O
• 平均质量: 424.622
• 单一同位素质量: 424.32021192
• SMILES: c1(cn(c2c1cccc2)CC)CN1CCC(CCC(=O)NCC2N(CCC2)CC)CC1
• Canonical SMILES: CCN1CCCC1CNC(=O)CCC1CCN(CC1)Cc1cn(c2c1cccc2)CC
• InChI: InChI=1S/C26H40N4O/c1-3-29-15-7-8-23(29)18-27-26(31)12-11-21-13-16-28(17-14-21)19-22-20-30(4-2)25-10-6-5-9-24(22)25/h5-6,9-10,20-21,23H,3-4,7-8,11-19H2,1-2H3,(H,27,31)
• InChIKey: MLCWGYDIRHLNNU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[(1-ethyl-1H-indol-3-yl)methyl]piperidin-4-yl}-N-[(1-ethylpyrrolidin-2-yl)methyl]propanamide
• IUPAC传统名: 3-{1-[(1-ethylindol-3-yl)methyl]piperidin-4-yl}-N-[(1-ethylpyrrolidin-2-yl)methyl]propanamide
• 别名: 3-{1-[(1-ethyl-1H-indol-3-yl)methyl]-4-piperidinyl}-N-[(1-ethyl-2-pyrrolidinyl)methyl]propanamide

理论计算性质

JChem

• Acid pKa: 16.204887
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.9635699
• LogD (pH = 7.4): -0.09668136
• Log P: 3.5579197
• 摩尔折射率: 129.5883 cm^3
• 极化性: 51.458435 Å^3
• 极化表面积: 40.51 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: 4.68
• LOG S: -4.28
• 极化表面积: 40.51 Å^2
• 可自由旋转的化学键: 7