N-[2-(2-fluorophenyl)-1-[1-(quinolin-2-ylmethyl)piperidin-4-yl]ethyl]-N-methylthiophene-2-carboxamide

• ChemBase编号: 651148
• 分子式: C29H30FN3OS
• 平均质量: 487.6314032
• 单一同位素质量: 487.20936182
• SMILES: C(=O)(N(C(Cc1c(F)cccc1)C1CCN(Cc2nc3c(cc2)cccc3)CC1)C)c1sccc1
• Canonical SMILES: O=C(N(C(C1CCN(CC1)Cc1ccc2c(n1)cccc2)Cc1ccccc1F)C)c1cccs1
• InChI: InChI=1S/C29H30FN3OS/c1-32(29(34)28-11-6-18-35-28)27(19-23-8-2-4-9-25(23)30)22-14-16-33(17-15-22)20-24-13-12-21-7-3-5-10-26(21)31-24/h2-13,18,22,27H,14-17,19-20H2,1H3
• InChIKey: VUKKCZWUAFVVTI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2-fluorophenyl)-1-[1-(quinolin-2-ylmethyl)piperidin-4-yl]ethyl]-N-methylthiophene-2-carboxamide
• IUPAC传统名: N-[2-(2-fluorophenyl)-1-[1-(quinolin-2-ylmethyl)piperidin-4-yl]ethyl]-N-methylthiophene-2-carboxamide
• 别名: N-{2-(2-fluorophenyl)-1-[1-(2-quinolinylmethyl)-4-piperidinyl]ethyl}-N-methyl-2-thiophenecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.5608668
• LogD (pH = 7.4): 5.294625
• Log P: 5.8507295
• 摩尔折射率: 139.3547 cm^3
• 极化性: 54.65368 Å^3
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.75
• LOG S: -5.33
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 7