1-[2-(pyridin-3-yl)piperidin-1-yl]-2-(2,5,7-trimethyl-1H-indol-3-yl)ethan-1-one

• ChemBase编号: 850728
• 分子式: C23H27N3O
• 平均质量: 361.47998
• 单一同位素质量: 361.2154125
• SMILES: c1(c2c([nH]c1C)c(cc(c2)C)C)CC(=O)N1C(c2cnccc2)CCCC1
• Canonical SMILES: Cc1cc(C)c2c(c1)c(CC(=O)N1CCCCC1c1cccnc1)c([nH]2)C
• InChI: InChI=1S/C23H27N3O/c1-15-11-16(2)23-20(12-15)19(17(3)25-23)13-22(27)26-10-5-4-8-21(26)18-7-6-9-24-14-18/h6-7,9,11-12,14,21,25H,4-5,8,10,13H2,1-3H3
• InChIKey: UICHWCTUTLXEHN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(pyridin-3-yl)piperidin-1-yl]-2-(2,5,7-trimethyl-1H-indol-3-yl)ethan-1-one
• IUPAC传统名: 1-[2-(pyridin-3-yl)piperidin-1-yl]-2-(2,5,7-trimethyl-1H-indol-3-yl)ethanone
• 别名: 2,5,7-trimethyl-3-{2-oxo-2-[2-(3-pyridinyl)-1-piperidinyl]ethyl}-1H-indole

理论计算性质

Provided by Chembridge

• Log P: 3.84
• LOG S: -3.81
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 2
• 质子供体: 1

JChem

• 摩尔折射率: 109.5677 cm^3
• 极化性: 42.924755 Å^3
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 16.857042
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.9249067
• LogD (pH = 7.4): 3.9925506
• Log P: 3.9935036