N-{[2-(3-hydroxypiperidin-1-yl)-7-methylquinolin-3-yl]methyl}-N-[3-(2-oxopyrrolidin-1-yl)propyl]-1,3-thiazole-5-carboxamide

• ChemBase编号: 668099
• 分子式: C27H33N5O3S
• 平均质量: 507.64762
• 单一同位素质量: 507.23041094
• SMILES: c1(c(CN(C(=O)c2scnc2)CCCN2C(=O)CCC2)cc2c(n1)cc(cc2)C)N1CC(O)CCC1
• Canonical SMILES: OC1CCCN(C1)c1nc2cc(C)ccc2cc1CN(C(=O)c1cncs1)CCCN1CCCC1=O
• InChI: InChI=1S/C27H33N5O3S/c1-19-7-8-20-14-21(26(29-23(20)13-19)31-10-2-5-22(33)17-31)16-32(27(35)24-15-28-18-36-24)12-4-11-30-9-3-6-25(30)34/h7-8,13-15,18,22,33H,2-6,9-12,16-17H2,1H3
• InChIKey: RMNIRSLEISKVDG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(3-hydroxypiperidin-1-yl)-7-methylquinolin-3-yl]methyl}-N-[3-(2-oxopyrrolidin-1-yl)propyl]-1,3-thiazole-5-carboxamide
• IUPAC传统名: N-{[2-(3-hydroxypiperidin-1-yl)-7-methylquinolin-3-yl]methyl}-N-[3-(2-oxopyrrolidin-1-yl)propyl]-1,3-thiazole-5-carboxamide
• 别名: N-{[2-(3-hydroxy-1-piperidinyl)-7-methyl-3-quinolinyl]methyl}-N-[3-(2-oxo-1-pyrrolidinyl)propyl]-1,3-thiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.869814
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.9637821
• LogD (pH = 7.4): 2.4562604
• Log P: 2.468485
• 摩尔折射率: 141.794 cm^3
• 极化性: 54.372467 Å^3
• 极化表面积: 89.87 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.95
• LOG S: -4.31
• 极化表面积: 89.87 Å^2
• 可自由旋转的化学键: 8