1-methyl-6-{4-[(1-methylpiperidin-3-yl)methyl]piperazine-1-carbonyl}-1H-indole

• ChemBase编号: 351039
• 分子式: C21H30N4O
• 平均质量: 354.4891
• 单一同位素质量: 354.2419616
• SMILES: C(=O)(N1CCN(CC2CN(CCC2)C)CC1)c1cc2n(ccc2cc1)C
• Canonical SMILES: CN1CCCC(C1)CN1CCN(CC1)C(=O)c1ccc2c(c1)n(C)cc2
• InChI: InChI=1S/C21H30N4O/c1-22-8-3-4-17(15-22)16-24-10-12-25(13-11-24)21(26)19-6-5-18-7-9-23(2)20(18)14-19/h5-7,9,14,17H,3-4,8,10-13,15-16H2,1-2H3
• InChIKey: HBRITJMMOFWKMA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-6-{4-[(1-methylpiperidin-3-yl)methyl]piperazine-1-carbonyl}-1H-indole
• IUPAC传统名: 1-methyl-6-{4-[(1-methylpiperidin-3-yl)methyl]piperazine-1-carbonyl}indole
• 别名: 1-methyl-6-({4-[(1-methyl-3-piperidinyl)methyl]-1-piperazinyl}carbonyl)-1H-indole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.245949
• LogD (pH = 7.4): -0.111276396
• Log P: 1.9697595
• 摩尔折射率: 107.1334 cm^3
• 极化性: 42.01025 Å^3
• 极化表面积: 31.72 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.5
• LOG S: -3.07
• 极化表面积: 31.72 Å^2
• 可自由旋转的化学键: 3