1-methyl-6-[3-(pyridin-3-ylmethoxy)piperidine-1-carbonyl]-1H-indole

• ChemBase编号: 624369
• 分子式: C21H23N3O2
• 平均质量: 349.42622
• 单一同位素质量: 349.17902699
• SMILES: N1(C(=O)c2cc3n(ccc3cc2)C)CC(OCc2cnccc2)CCC1
• Canonical SMILES: O=C(c1ccc2c(c1)n(C)cc2)N1CCCC(C1)OCc1cccnc1
• InChI: InChI=1S/C21H23N3O2/c1-23-11-8-17-6-7-18(12-20(17)23)21(25)24-10-3-5-19(14-24)26-15-16-4-2-9-22-13-16/h2,4,6-9,11-13,19H,3,5,10,14-15H2,1H3
• InChIKey: RJNSMIUJOMSVBZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-6-[3-(pyridin-3-ylmethoxy)piperidine-1-carbonyl]-1H-indole
• IUPAC传统名: 1-methyl-6-[3-(pyridin-3-ylmethoxy)piperidine-1-carbonyl]indole
• 别名: 1-methyl-6-{[3-(3-pyridinylmethoxy)-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): 2.4589176
• LogD (pH = 7.4): 2.5182407
• Log P: 2.519066
• 摩尔折射率: 101.6234 cm^3
• 极化性: 39.839474 Å^3
• 极化表面积: 47.36 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: 3
• 质子供体: 0
• Log P: 1.43
• LOG S: -1.67
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 4