N-[2-(2-fluorophenyl)-1-[1-(quinolin-5-ylmethyl)piperidin-4-yl]ethyl]-N-methylthiophene-3-carboxamide

• ChemBase编号: 595876
• 分子式: C29H30FN3OS
• 平均质量: 487.6314032
• 单一同位素质量: 487.20936182
• SMILES: C(=O)(c1cscc1)N(C(Cc1c(F)cccc1)C1CCN(Cc2c3c(nccc3)ccc2)CC1)C
• Canonical SMILES: O=C(N(C(C1CCN(CC1)Cc1cccc2c1cccn2)Cc1ccccc1F)C)c1ccsc1
• InChI: InChI=1S/C29H30FN3OS/c1-32(29(34)24-13-17-35-20-24)28(18-22-6-2-3-9-26(22)30)21-11-15-33(16-12-21)19-23-7-4-10-27-25(23)8-5-14-31-27/h2-10,13-14,17,20-21,28H,11-12,15-16,18-19H2,1H3
• InChIKey: MTLBKWDFBUCKOD-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-3-carboxamide
• IUPAC传统名: N-[2-(2-fluorophenyl)-1-[1-(quinolin-5-ylmethyl)piperidin-4-yl]ethyl]-N-methylthiophene-3-carboxamide
• 别名: N-{2-(2-fluorophenyl)-1-[1-(5-quinolinylmethyl)-4-piperidinyl]ethyl}-N-methyl-3-thiophenecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.3729224
• LogD (pH = 7.4): 3.8993285
• Log P: 5.6368184
• 摩尔折射率: 140.0928 cm^3
• 极化性: 54.647594 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: -5.45
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 7