2-(1-methyl-1H-indol-3-yl)-1-[3-(pyridin-2-ylmethoxy)piperidin-1-yl]ethan-1-one

• ChemBase编号: 569633
• 分子式: C22H25N3O2
• 平均质量: 363.4528
• 单一同位素质量: 363.19467706
• SMILES: c1(cn(c2c1cccc2)C)CC(=O)N1CC(OCc2ncccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)OCc1ccccn1)Cc1cn(c2c1cccc2)C
• InChI: InChI=1S/C22H25N3O2/c1-24-14-17(20-9-2-3-10-21(20)24)13-22(26)25-12-6-8-19(15-25)27-16-18-7-4-5-11-23-18/h2-5,7,9-11,14,19H,6,8,12-13,15-16H2,1H3
• InChIKey: SLSJNHORMDYSGW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-methyl-1H-indol-3-yl)-1-[3-(pyridin-2-ylmethoxy)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(1-methylindol-3-yl)-1-[3-(pyridin-2-ylmethoxy)piperidin-1-yl]ethanone
• 别名: 1-methyl-3-{2-oxo-2-[3-(2-pyridinylmethoxy)-1-piperidinyl]ethyl}-1H-indole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.572564
• LogD (pH = 7.4): 2.5805998
• Log P: 2.5807033
• 摩尔折射率: 105.1526 cm^3
• 极化性: 41.901474 Å^3
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.43
• LOG S: -2.62
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 5