N-{[2-(3-hydroxypiperidin-1-yl)-7-methylquinolin-3-yl]methyl}-2-methyl-N-[3-(2-oxopyrrolidin-1-yl)propyl]-1,3-thiazole-4-carboxamide

• ChemBase编号: 633517
• 分子式: C28H35N5O3S
• 平均质量: 521.6742
• 单一同位素质量: 521.24606101
• SMILES: c1(nc(sc1)C)C(=O)N(Cc1c(nc2c(c1)ccc(c2)C)N1CC(O)CCC1)CCCN1C(=O)CCC1
• Canonical SMILES: OC1CCCN(C1)c1nc2cc(C)ccc2cc1CN(C(=O)c1csc(n1)C)CCCN1CCCC1=O
• InChI: InChI=1S/C28H35N5O3S/c1-19-8-9-21-15-22(27(30-24(21)14-19)32-11-3-6-23(34)17-32)16-33(28(36)25-18-37-20(2)29-25)13-5-12-31-10-4-7-26(31)35/h8-9,14-15,18,23,34H,3-7,10-13,16-17H2,1-2H3
• InChIKey: XKBBLUHDRFHLHP-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}-2-methyl-N-[3-(2-oxopyrrolidin-1-yl)propyl]-1,3-thiazole-4-carboxamide
• IUPAC传统名: N-{[2-(3-hydroxypiperidin-1-yl)-7-methylquinolin-3-yl]methyl}-2-methyl-N-[3-(2-oxopyrrolidin-1-yl)propyl]-1,3-thiazole-4-carboxamide
• 别名: N-{[2-(3-hydroxy-1-piperidinyl)-7-methyl-3-quinolinyl]methyl}-2-methyl-N-[3-(2-oxo-1-pyrrolidinyl)propyl]-1,3-thiazole-4-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): 2.340261
• LogD (pH = 7.4): 2.8327363
• Log P: 2.8449607
• 摩尔折射率: 146.0786 cm^3
• 极化性: 56.125954 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: 3.45
• LOG S: -4.8
• 极化表面积: 89.87 Å^2
• 可自由旋转的化学键: 8