N-methyl-1-{[8-methyl-2-(thiophen-2-yl)quinolin-3-yl]methyl}piperidine-3-carboxamide

• ChemBase编号: 709939
• 分子式: C22H25N3OS
• 平均质量: 379.5184
• 单一同位素质量: 379.17183344
• SMILES: n1c(c(cc2c1c(ccc2)C)CN1CC(C(=O)NC)CCC1)c1sccc1
• Canonical SMILES: CNC(=O)C1CCCN(C1)Cc1cc2cccc(c2nc1c1cccs1)C
• InChI: InChI=1S/C22H25N3OS/c1-15-6-3-7-16-12-18(21(24-20(15)16)19-9-5-11-27-19)14-25-10-4-8-17(13-25)22(26)23-2/h3,5-7,9,11-12,17H,4,8,10,13-14H2,1-2H3,(H,23,26)
• InChIKey: ZSISHBJSHVQLAI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-1-{[8-methyl-2-(thiophen-2-yl)quinolin-3-yl]methyl}piperidine-3-carboxamide
• IUPAC传统名: N-methyl-1-{[8-methyl-2-(thiophen-2-yl)quinolin-3-yl]methyl}piperidine-3-carboxamide
• 别名: N-methyl-1-{[8-methyl-2-(2-thienyl)-3-quinolinyl]methyl}-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.8218775
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.71478426
• LogD (pH = 7.4): 2.140236
• Log P: 4.0416937
• 摩尔折射率: 110.1641 cm^3
• 极化性: 45.11554 Å^3
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.05
• LOG S: -4.57
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 4