1-[(4-hydroxy-6-methylquinolin-2-yl)methyl]-N-(3-hydroxypropyl)piperidine-3-carboxamide

• ChemBase编号: 816739
• 分子式: C20H27N3O3
• 平均质量: 357.44668
• 单一同位素质量: 357.20524174
• SMILES: c12c(nc(cc1O)CN1CC(C(=O)NCCCO)CCC1)ccc(c2)C
• Canonical SMILES: OCCCNC(=O)C1CCCN(C1)Cc1cc(O)c2c(n1)ccc(c2)C
• InChI: InChI=1S/C20H27N3O3/c1-14-5-6-18-17(10-14)19(25)11-16(22-18)13-23-8-2-4-15(12-23)20(26)21-7-3-9-24/h5-6,10-11,15,24H,2-4,7-9,12-13H2,1H3,(H,21,26)(H,22,25)
• InChIKey: IEAOVNLFIPDKRG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-hydroxy-6-methylquinolin-2-yl)methyl]-N-(3-hydroxypropyl)piperidine-3-carboxamide
• IUPAC传统名: 1-[(4-hydroxy-6-methylquinolin-2-yl)methyl]-N-(3-hydroxypropyl)piperidine-3-carboxamide
• 别名: 1-[(4-hydroxy-6-methylquinolin-2-yl)methyl]-N-(3-hydroxypropyl)piperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.263851
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.663464
• LogD (pH = 7.4): 0.9862343
• Log P: 1.3792344
• 摩尔折射率: 101.1264 cm^3
• 极化性: 40.347248 Å^3
• 极化表面积: 85.69 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 1.5
• LOG S: -3.09
• 极化表面积: 85.69 Å^2
• 可自由旋转的化学键: 6