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

• ChemBase编号: 453817
• 分子式: C23H27N3O
• 平均质量: 361.47998
• 单一同位素质量: 361.2154125
• SMILES: c1(C(=O)N2C(CCc3ncccc3)CCCC2)[nH]c2c(c1C)cc(cc2)C
• Canonical SMILES: Cc1ccc2c(c1)c(C)c([nH]2)C(=O)N1CCCCC1CCc1ccccn1
• InChI: InChI=1S/C23H27N3O/c1-16-9-12-21-20(15-16)17(2)22(25-21)23(27)26-14-6-4-8-19(26)11-10-18-7-3-5-13-24-18/h3,5,7,9,12-13,15,19,25H,4,6,8,10-11,14H2,1-2H3
• InChIKey: CSYGTAMIYRBDHO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.743152
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.2935743
• LogD (pH = 7.4): 4.3402915
• Log P: 4.340924
• 摩尔折射率: 109.1763 cm^3
• 极化性: 42.79599 Å^3
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.93
• LOG S: -3.04
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 4