1-(2-methylpyridine-3-carbonyl)-4-(2-methylquinolin-6-yl)piperidin-4-ol

• ChemBase编号: 573455
• 分子式: C22H23N3O2
• 平均质量: 361.43692
• 单一同位素质量: 361.17902699
• SMILES: C(=O)(c1c(nccc1)C)N1CCC(c2cc3c(nc(cc3)C)cc2)(CC1)O
• Canonical SMILES: Cc1ccc2c(n1)ccc(c2)C1(O)CCN(CC1)C(=O)c1cccnc1C
• InChI: InChI=1S/C22H23N3O2/c1-15-5-6-17-14-18(7-8-20(17)24-15)22(27)9-12-25(13-10-22)21(26)19-4-3-11-23-16(19)2/h3-8,11,14,27H,9-10,12-13H2,1-2H3
• InChIKey: CPEUMGULJGSNJH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methylpyridine-3-carbonyl)-4-(2-methylquinolin-6-yl)piperidin-4-ol
• IUPAC传统名: 1-(2-methylpyridine-3-carbonyl)-4-(2-methylquinolin-6-yl)piperidin-4-ol
• 别名: 1-[(2-methylpyridin-3-yl)carbonyl]-4-(2-methylquinolin-6-yl)piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.960064
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2539735
• LogD (pH = 7.4): 1.4375521
• Log P: 1.4402622
• 摩尔折射率: 104.1037 cm^3
• 极化性: 41.10146 Å^3
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.39
• LOG S: -3.02
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 2