N-[2-(2-fluorophenyl)-1-[1-(quinolin-5-ylmethyl)piperidin-4-yl]ethyl]-N-methylthiophene-2-carboxamide

• ChemBase编号: 656921
• 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(Cc2c3c(nccc3)ccc2)CC1)C)c1sccc1
• Canonical SMILES: O=C(N(C(C1CCN(CC1)Cc1cccc2c1cccn2)Cc1ccccc1F)C)c1cccs1
• InChI: InChI=1S/C29H30FN3OS/c1-32(29(34)28-12-6-18-35-28)27(19-22-7-2-3-10-25(22)30)21-13-16-33(17-14-21)20-23-8-4-11-26-24(23)9-5-15-31-26/h2-12,15,18,21,27H,13-14,16-17,19-20H2,1H3
• InChIKey: MRMJNOBUTFSZCP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2-fluorophenyl)-1-[1-(quinolin-5-ylmethyl)piperidin-4-yl]ethyl]-N-methylthiophene-2-carboxamide
• IUPAC传统名: N-[2-(2-fluorophenyl)-1-[1-(quinolin-5-ylmethyl)piperidin-4-yl]ethyl]-N-methylthiophene-2-carboxamide
• 别名: N-{2-(2-fluorophenyl)-1-[1-(5-quinolinylmethyl)-4-piperidinyl]ethyl}-N-methyl-2-thiophenecarboxamide

理论计算性质

JChem

• 极化性: 54.653255 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
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.505362
• LogD (pH = 7.4): 4.031768
• Log P: 5.7692575
• 摩尔折射率: 139.8769 cm^3

Provided by Chembridge

• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 3
• 质子供体: 0
• Log P: 4.75
• LOG S: -5.1