1-(3,5-dimethyl-4-{2-[2-(pyridin-2-yl)ethyl]piperidine-1-carbonyl}-1H-pyrrol-2-yl)ethan-1-one

• ChemBase编号: 681304
• 分子式: C21H27N3O2
• 平均质量: 353.45798
• 单一同位素质量: 353.21032712
• SMILES: c1(C(=O)N2C(CCc3ncccc3)CCCC2)c(c([nH]c1C)C(=O)C)C
• Canonical SMILES: Cc1[nH]c(c(c1C(=O)N1CCCCC1CCc1ccccn1)C)C(=O)C
• InChI: InChI=1S/C21H27N3O2/c1-14-19(15(2)23-20(14)16(3)25)21(26)24-13-7-5-9-18(24)11-10-17-8-4-6-12-22-17/h4,6,8,12,18,23H,5,7,9-11,13H2,1-3H3
• InChIKey: KQKXWZBPZDVXJV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3,5-dimethyl-4-{2-[2-(pyridin-2-yl)ethyl]piperidine-1-carbonyl}-1H-pyrrol-2-yl)ethan-1-one
• IUPAC传统名: 1-(3,5-dimethyl-4-{2-[2-(pyridin-2-yl)ethyl]piperidine-1-carbonyl}-1H-pyrrol-2-yl)ethanone
• 别名: 1-(3,5-dimethyl-4-{[2-(2-pyridin-2-ylethyl)piperidin-1-yl]carbonyl}-1H-pyrrol-2-yl)ethanone

理论计算性质

JChem

• Acid pKa: 12.464179
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5184839
• LogD (pH = 7.4): 2.5651982
• Log P: 2.5658333
• 摩尔折射率: 103.3599 cm^3
• 极化性: 38.99649 Å^3
• 极化表面积: 66.06 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: 1
• Log P: 2.31
• LOG S: -2.45
• 极化表面积: 66.06 Å^2
• 可自由旋转的化学键: 5