N-({1-[(8-fluoroquinolin-2-yl)methyl]piperidin-3-yl}methyl)thiophene-2-carboxamide

• ChemBase编号: 418157
• 分子式: C21H22FN3OS
• 平均质量: 383.4822832
• 单一同位素质量: 383.14676156
• SMILES: n1c2c(F)cccc2ccc1CN1CC(CNC(=O)c2sccc2)CCC1
• Canonical SMILES: O=C(c1cccs1)NCC1CCCN(C1)Cc1ccc2c(n1)c(F)ccc2
• InChI: InChI=1S/C21H22FN3OS/c22-18-6-1-5-16-8-9-17(24-20(16)18)14-25-10-2-4-15(13-25)12-23-21(26)19-7-3-11-27-19/h1,3,5-9,11,15H,2,4,10,12-14H2,(H,23,26)
• InChIKey: ZTEAHCGNUIIIMV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(8-fluoroquinolin-2-yl)methyl]piperidin-3-yl}methyl)thiophene-2-carboxamide
• IUPAC传统名: N-({1-[(8-fluoroquinolin-2-yl)methyl]piperidin-3-yl}methyl)thiophene-2-carboxamide
• 别名: N-({1-[(8-fluoro-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): 1.7775247
• LogD (pH = 7.4): 3.3326652
• Log P: 3.5957088
• 摩尔折射率: 105.3214 cm^3
• 极化性: 41.37513 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: 3.26
• LOG S: -4.76
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 5