3-{1-[(1,2-dimethyl-1H-indol-3-yl)methyl]piperidin-3-yl}-N-methyl-N-(1-methylpiperidin-4-yl)propanamide

• ChemBase编号: 366876
• 分子式: C26H40N4O
• 平均质量: 424.622
• 单一同位素质量: 424.32021192
• SMILES: c1(c(n(c2c1cccc2)C)C)CN1CC(CCC(=O)N(C2CCN(CC2)C)C)CCC1
• Canonical SMILES: CN1CCC(CC1)N(C(=O)CCC1CCCN(C1)Cc1c(C)n(c2c1cccc2)C)C
• InChI: InChI=1S/C26H40N4O/c1-20-24(23-9-5-6-10-25(23)28(20)3)19-30-15-7-8-21(18-30)11-12-26(31)29(4)22-13-16-27(2)17-14-22/h5-6,9-10,21-22H,7-8,11-19H2,1-4H3
• InChIKey: TVHACCXRIFSJOA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[(1,2-dimethyl-1H-indol-3-yl)methyl]piperidin-3-yl}-N-methyl-N-(1-methylpiperidin-4-yl)propanamide
• IUPAC传统名: 3-{1-[(1,2-dimethylindol-3-yl)methyl]piperidin-3-yl}-N-methyl-N-(1-methylpiperidin-4-yl)propanamide
• 别名: 3-{1-[(1,2-dimethyl-1H-indol-3-yl)methyl]-3-piperidinyl}-N-methyl-N-(1-methyl-4-piperidinyl)propanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -3.4552362
• LogD (pH = 7.4): -0.56918913
• Log P: 2.888092
• 摩尔折射率: 130.2813 cm^3
• 极化性: 51.37648 Å^3
• 极化表面积: 31.72 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.15
• LOG S: -3.45
• 极化表面积: 31.72 Å^2
• 可自由旋转的化学键: 6