5-methoxy-1-methyl-2-[2-(pyridin-3-yl)piperidine-1-carbonyl]-1H-indole

• ChemBase编号: 820866
• 分子式: C21H23N3O2
• 平均质量: 349.42622
• 单一同位素质量: 349.17902699
• SMILES: c1(C(=O)N2C(c3cnccc3)CCCC2)n(c2c(c1)cc(cc2)OC)C
• Canonical SMILES: COc1ccc2c(c1)cc(n2C)C(=O)N1CCCCC1c1cccnc1
• InChI: InChI=1S/C21H23N3O2/c1-23-18-9-8-17(26-2)12-16(18)13-20(23)21(25)24-11-4-3-7-19(24)15-6-5-10-22-14-15/h5-6,8-10,12-14,19H,3-4,7,11H2,1-2H3
• InChIKey: BPCFEJSBSSTOHQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.7043538
• LogD (pH = 7.4): 2.7719872
• Log P: 2.7729402
• 摩尔折射率: 101.5216 cm^3
• 极化性: 39.82812 Å^3
• 极化表面积: 47.36 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: 1.38
• LOG S: -1.63
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 3