3,5-dimethyl-2-[2-(pyridin-2-yl)piperidine-1-carbonyl]-1H-indole

• ChemBase编号: 532745
• 分子式: C21H23N3O
• 平均质量: 333.42682
• 单一同位素质量: 333.18411237
• SMILES: c1(C(=O)N2C(c3ncccc3)CCCC2)[nH]c2c(c1C)cc(cc2)C
• Canonical SMILES: Cc1ccc2c(c1)c(C)c([nH]2)C(=O)N1CCCCC1c1ccccn1
• InChI: InChI=1S/C21H23N3O/c1-14-9-10-17-16(13-14)15(2)20(23-17)21(25)24-12-6-4-8-19(24)18-7-3-5-11-22-18/h3,5,7,9-11,13,19,23H,4,6,8,12H2,1-2H3
• InChIKey: NGTVAOYATWWZBZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,5-dimethyl-2-[2-(pyridin-2-yl)piperidine-1-carbonyl]-1H-indole
• IUPAC传统名: 3,5-dimethyl-2-[2-(pyridin-2-yl)piperidine-1-carbonyl]-1H-indole
• 别名: 3,5-dimethyl-2-{[2-(2-pyridinyl)-1-piperidinyl]carbonyl}-1H-indole

理论计算性质

JChem

• Acid pKa: 13.733567
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.9531765
• LogD (pH = 7.4): 3.9672563
• Log P: 3.9674392
• 摩尔折射率: 99.797 cm^3
• 极化性: 39.101788 Å^3
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 1.99
• LOG S: -2.03
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 2