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

• ChemBase编号: 646353
• 分子式: C29H36N4O3S
• 平均质量: 520.68614
• 单一同位素质量: 520.25081203
• SMILES: c1(c(CN(C(=O)c2sc(cc2)C)CCCN2C(=O)CCC2)cc2c(n1)cc(cc2)C)N1CC(O)CCC1
• Canonical SMILES: OC1CCCN(C1)c1nc2cc(C)ccc2cc1CN(C(=O)c1ccc(s1)C)CCCN1CCCC1=O
• InChI: InChI=1S/C29H36N4O3S/c1-20-8-10-22-17-23(28(30-25(22)16-20)32-13-3-6-24(34)19-32)18-33(29(36)26-11-9-21(2)37-26)15-5-14-31-12-4-7-27(31)35/h8-11,16-17,24,34H,3-7,12-15,18-19H2,1-2H3
• InChIKey: KBKKQSLDZSPIFN-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}-5-methyl-N-[3-(2-oxopyrrolidin-1-yl)propyl]thiophene-2-carboxamide
• IUPAC传统名: N-{[2-(3-hydroxypiperidin-1-yl)-7-methylquinolin-3-yl]methyl}-5-methyl-N-[3-(2-oxopyrrolidin-1-yl)propyl]thiophene-2-carboxamide
• 别名: N-{[2-(3-hydroxy-1-piperidinyl)-7-methyl-3-quinolinyl]methyl}-5-methyl-N-[3-(2-oxo-1-pyrrolidinyl)propyl]-2-thiophenecarboxamide

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): 3.7312965
• LogD (pH = 7.4): 4.2237706
• Log P: 4.2359953
• 摩尔折射率: 148.7477 cm^3
• 极化性: 56.999554 Å^3
• 极化表面积: 76.98 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: 4
• 质子供体: 1
• Log P: 4.5
• LOG S: -5.37
• 极化表面积: 76.98 Å^2
• 可自由旋转的化学键: 8