N-({1-[(6-chloroquinolin-2-yl)methyl]piperidin-3-yl}methyl)thiophene-2-carboxamide

• ChemBase编号: 325753
• 分子式: C21H22ClN3OS
• 平均质量: 399.93688
• 单一同位素质量: 399.11721102
• SMILES: n1c2c(cc(cc2)Cl)ccc1CN1CC(CNC(=O)c2sccc2)CCC1
• Canonical SMILES: Clc1ccc2c(c1)ccc(n2)CN1CCCC(C1)CNC(=O)c1cccs1
• InChI: InChI=1S/C21H22ClN3OS/c22-17-6-8-19-16(11-17)5-7-18(24-19)14-25-9-1-3-15(13-25)12-23-21(26)20-4-2-10-27-20/h2,4-8,10-11,15H,1,3,9,12-14H2,(H,23,26)
• InChIKey: UVQLGNKEHWNWTR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(6-chloroquinolin-2-yl)methyl]piperidin-3-yl}methyl)thiophene-2-carboxamide
• IUPAC传统名: N-({1-[(6-chloroquinolin-2-yl)methyl]piperidin-3-yl}methyl)thiophene-2-carboxamide
• 别名: N-({1-[(6-chloro-2-quinolinyl)methyl]-3-piperidinyl}methyl)-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 14.156063
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8652177
• LogD (pH = 7.4): 3.573627
• Log P: 4.0570517
• 摩尔折射率: 109.9098 cm^3
• 极化性: 43.580357 Å^3
• 极化表面积: 45.23 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: 3.83
• LOG S: -5.35
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 5