1-(4-methoxyquinoline-2-carbonyl)-3-(pyrrolidin-1-ylmethyl)piperidin-3-ol

• ChemBase编号: 366147
• 分子式: C21H27N3O3
• 平均质量: 369.45738
• 单一同位素质量: 369.20524174
• SMILES: c1(C(=O)N2CC(CN3CCCC3)(O)CCC2)nc2c(c(c1)OC)cccc2
• Canonical SMILES: COc1cc(nc2c1cccc2)C(=O)N1CCCC(C1)(O)CN1CCCC1
• InChI: InChI=1S/C21H27N3O3/c1-27-19-13-18(22-17-8-3-2-7-16(17)19)20(25)24-12-6-9-21(26,15-24)14-23-10-4-5-11-23/h2-3,7-8,13,26H,4-6,9-12,14-15H2,1H3
• InChIKey: AORDFLDGXLGISZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-methoxyquinoline-2-carbonyl)-3-(pyrrolidin-1-ylmethyl)piperidin-3-ol
• IUPAC传统名: 1-(4-methoxyquinoline-2-carbonyl)-3-(pyrrolidin-1-ylmethyl)piperidin-3-ol
• 别名: 1-[(4-methoxyquinolin-2-yl)carbonyl]-3-(pyrrolidin-1-ylmethyl)piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.021496
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.5271705
• LogD (pH = 7.4): -0.06746832
• Log P: 1.7807451
• 摩尔折射率: 103.8955 cm^3
• 极化性: 41.402924 Å^3
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.14
• LOG S: -3.72
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 4