4-(hydroxymethyl)-1-[2-(pyridin-4-yl)quinoline-4-carbonyl]azepan-4-ol

• ChemBase编号: 768562
• 分子式: C22H23N3O3
• 平均质量: 377.43632
• 单一同位素质量: 377.17394161
• SMILES: c1(C(=O)N2CCC(O)(CO)CCC2)cc(nc2c1cccc2)c1ccncc1
• Canonical SMILES: OCC1(O)CCCN(CC1)C(=O)c1cc(nc2c1cccc2)c1ccncc1
• InChI: InChI=1S/C22H23N3O3/c26-15-22(28)8-3-12-25(13-9-22)21(27)18-14-20(16-6-10-23-11-7-16)24-19-5-2-1-4-17(18)19/h1-2,4-7,10-11,14,26,28H,3,8-9,12-13,15H2
• InChIKey: UCUCPQZRWWTANY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(hydroxymethyl)-1-[2-(pyridin-4-yl)quinoline-4-carbonyl]azepan-4-ol
• IUPAC传统名: 4-(hydroxymethyl)-1-[2-(pyridin-4-yl)quinoline-4-carbonyl]azepan-4-ol
• 别名: 4-(hydroxymethyl)-1-{[2-(4-pyridinyl)-4-quinolinyl]carbonyl}-4-azepanol

理论计算性质

JChem

• Acid pKa: 13.835805
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.2948443
• LogD (pH = 7.4): 1.3131454
• Log P: 1.3133851
• 摩尔折射率: 106.0092 cm^3
• 极化性: 43.250286 Å^3
• 极化表面积: 86.55 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: 2
• Log P: 0.01
• LOG S: -3.27
• 极化表面积: 86.55 Å^2
• 可自由旋转的化学键: 3