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

• ChemBase编号: 833934
• 分子式: C20H25N3O3
• 平均质量: 355.4308
• 单一同位素质量: 355.18959168
• SMILES: c1(c(c([nH]c1C)C(=O)C)C)C(=O)N1CCC(c2ncc(cc2)C)(CC1)O
• Canonical SMILES: Cc1ccc(nc1)C1(O)CCN(CC1)C(=O)c1c(C)[nH]c(c1C)C(=O)C
• InChI: InChI=1S/C20H25N3O3/c1-12-5-6-16(21-11-12)20(26)7-9-23(10-8-20)19(25)17-13(2)18(15(4)24)22-14(17)3/h5-6,11,22,26H,7-10H2,1-4H3
• InChIKey: GPRTUGHDRFJAGW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.4223795
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.0710644
• LogD (pH = 7.4): 1.1879177
• Log P: 1.1896545
• 摩尔折射率: 100.8986 cm^3
• 极化性: 37.709263 Å^3
• 极化表面积: 86.29 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: 4
• 质子供体: 2
• Log P: 0.6
• LOG S: -2.3
• 极化表面积: 86.29 Å^2
• 可自由旋转的化学键: 3