1-(2,7-dimethylquinoline-4-carbonyl)-N-(3-hydroxypropyl)piperidine-3-carboxamide

• ChemBase编号: 620520
• 分子式: C21H27N3O3
• 平均质量: 369.45738
• 单一同位素质量: 369.20524174
• SMILES: C(=O)(c1c2c(nc(c1)C)cc(cc2)C)N1CC(C(=O)NCCCO)CCC1
• Canonical SMILES: OCCCNC(=O)C1CCCN(C1)C(=O)c1cc(C)nc2c1ccc(c2)C
• InChI: InChI=1S/C21H27N3O3/c1-14-6-7-17-18(12-15(2)23-19(17)11-14)21(27)24-9-3-5-16(13-24)20(26)22-8-4-10-25/h6-7,11-12,16,25H,3-5,8-10,13H2,1-2H3,(H,22,26)
• InChIKey: HVZIAOZNLWZTRR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,7-dimethylquinoline-4-carbonyl)-N-(3-hydroxypropyl)piperidine-3-carboxamide
• IUPAC传统名: 1-(2,7-dimethylquinoline-4-carbonyl)-N-(3-hydroxypropyl)piperidine-3-carboxamide
• 别名: 1-[(2,7-dimethylquinolin-4-yl)carbonyl]-N-(3-hydroxypropyl)piperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.409746
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.0799417
• LogD (pH = 7.4): 1.0891747
• Log P: 1.0892937
• 摩尔折射率: 104.5883 cm^3
• 极化性: 40.976032 Å^3
• 极化表面积: 82.53 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.89
• LOG S: -3.51
• 极化表面积: 82.53 Å^2
• 可自由旋转的化学键: 5