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

• ChemBase编号: 761855
• 分子式: C22H23N3O3
• 平均质量: 377.43632
• 单一同位素质量: 377.17394161
• SMILES: C(=O)(c1c(nccc1)OC)N1CCC(c2cc3c(nc(cc3)C)cc2)(CC1)O
• Canonical SMILES: COc1ncccc1C(=O)N1CCC(CC1)(O)c1ccc2c(c1)ccc(n2)C
• InChI: InChI=1S/C22H23N3O3/c1-15-5-6-16-14-17(7-8-19(16)24-15)22(27)9-12-25(13-10-22)21(26)18-4-3-11-23-20(18)28-2/h3-8,11,14,27H,9-10,12-13H2,1-2H3
• InChIKey: AEZJMPDYBVEAOB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxypyridine-3-carbonyl)-4-(2-methylquinolin-6-yl)piperidin-4-ol
• IUPAC传统名: 1-(2-methoxypyridine-3-carbonyl)-4-(2-methylquinolin-6-yl)piperidin-4-ol
• 别名: 1-[(2-methoxypyridin-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: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6039196
• LogD (pH = 7.4): 1.7435606
• Log P: 1.7456783
• 摩尔折射率: 106.2889 cm^3
• 极化性: 41.849014 Å^3
• 极化表面积: 75.55 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: 5
• 质子供体: 1
• Log P: 1.89
• LOG S: -3.57
• 极化表面积: 75.55 Å^2
• 可自由旋转的化学键: 3