1-(6-methyl-3-{[methyl(1,3-thiazol-2-ylmethyl)amino]methyl}quinolin-2-yl)piperidin-3-ol

• ChemBase编号: 703293
• 分子式: C21H26N4OS
• 平均质量: 382.52234
• 单一同位素质量: 382.18273247
• SMILES: c1(c(cc2c(n1)ccc(c2)C)CN(Cc1nccs1)C)N1CC(O)CCC1
• Canonical SMILES: CN(Cc1cc2cc(C)ccc2nc1N1CCCC(C1)O)Cc1nccs1
• InChI: InChI=1S/C21H26N4OS/c1-15-5-6-19-16(10-15)11-17(12-24(2)14-20-22-7-9-27-20)21(23-19)25-8-3-4-18(26)13-25/h5-7,9-11,18,26H,3-4,8,12-14H2,1-2H3
• InChIKey: OHKKGOCNGKKZMH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(6-methyl-3-{[methyl(1,3-thiazol-2-ylmethyl)amino]methyl}quinolin-2-yl)piperidin-3-ol
• IUPAC传统名: 1-(6-methyl-3-{[methyl(1,3-thiazol-2-ylmethyl)amino]methyl}quinolin-2-yl)piperidin-3-ol
• 别名: 1-(6-methyl-3-{[methyl(1,3-thiazol-2-ylmethyl)amino]methyl}-2-quinolinyl)-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.869814
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.695501
• LogD (pH = 7.4): 3.4907079
• Log P: 3.520115
• 摩尔折射率: 110.9568 cm^3
• 极化性: 43.358067 Å^3
• 极化表面积: 52.49 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: 1
• Log P: 1.94
• LOG S: -2.64
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 5