4-(5-methylpyridin-2-yl)-1-(5-phenyl-1H-pyrrole-2-carbonyl)piperidin-4-ol

• ChemBase编号: 439777
• 分子式: C22H23N3O2
• 平均质量: 361.43692
• 单一同位素质量: 361.17902699
• SMILES: c1([nH]c(cc1)c1ccccc1)C(=O)N1CCC(c2ncc(cc2)C)(CC1)O
• Canonical SMILES: Cc1ccc(nc1)C1(O)CCN(CC1)C(=O)c1ccc([nH]1)c1ccccc1
• InChI: InChI=1S/C22H23N3O2/c1-16-7-10-20(23-15-16)22(27)11-13-25(14-12-22)21(26)19-9-8-18(24-19)17-5-3-2-4-6-17/h2-10,15,24,27H,11-14H2,1H3
• InChIKey: NPDJIOHSQZDPLY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(5-methylpyridin-2-yl)-1-(5-phenyl-1H-pyrrole-2-carbonyl)piperidin-4-ol
• IUPAC传统名: 4-(5-methylpyridin-2-yl)-1-(5-phenyl-1H-pyrrole-2-carbonyl)piperidin-4-ol
• 别名: 4-(5-methylpyridin-2-yl)-1-[(5-phenyl-1H-pyrrol-2-yl)carbonyl]piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 12.439472
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.3676605
• LogD (pH = 7.4): 2.4845142
• Log P: 2.4862506
• 摩尔折射率: 105.3186 cm^3
• 极化性: 41.380165 Å^3
• 极化表面积: 69.22 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: 3
• 质子供体: 2
• Log P: 0.81
• LOG S: -2.53
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 3