N-cyclopropyl-N-{[2-(4-hydroxypiperidin-1-yl)-8-methylquinolin-3-yl]methyl}-3-methylthiophene-2-carboxamide

• ChemBase编号: 822403
• 分子式: C25H29N3O2S
• 平均质量: 435.58166
• 单一同位素质量: 435.19804818
• SMILES: c1(c(nc2c(c1)cccc2C)N1CCC(CC1)O)CN(C(=O)c1c(ccs1)C)C1CC1
• Canonical SMILES: OC1CCN(CC1)c1nc2c(C)cccc2cc1CN(C(=O)c1sccc1C)C1CC1
• InChI: InChI=1S/C25H29N3O2S/c1-16-4-3-5-18-14-19(24(26-22(16)18)27-11-8-21(29)9-12-27)15-28(20-6-7-20)25(30)23-17(2)10-13-31-23/h3-5,10,13-14,20-21,29H,6-9,11-12,15H2,1-2H3
• InChIKey: YTEARUPOPNEYSH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-N-{[2-(4-hydroxypiperidin-1-yl)-8-methylquinolin-3-yl]methyl}-3-methylthiophene-2-carboxamide
• IUPAC传统名: N-cyclopropyl-N-{[2-(4-hydroxypiperidin-1-yl)-8-methylquinolin-3-yl]methyl}-3-methylthiophene-2-carboxamide
• 别名: N-cyclopropyl-N-{[2-(4-hydroxy-1-piperidinyl)-8-methyl-3-quinolinyl]methyl}-3-methyl-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 15.177715
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.2752624
• LogD (pH = 7.4): 4.5736294
• Log P: 4.5792155
• 摩尔折射率: 126.1136 cm^3
• 极化性: 48.422188 Å^3
• 极化表面积: 56.67 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: 3
• 质子供体: 1
• Log P: 4.03
• LOG S: -5.76
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 5