N-({1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl}methyl)-N-methylthiophene-2-carboxamide

• ChemBase编号: 362682
• 分子式: C20H25FN2OS
• 平均质量: 360.4887032
• 单一同位素质量: 360.16716265
• SMILES: C(=O)(c1sccc1)N(CC1CCN(CCc2ccc(F)cc2)CC1)C
• Canonical SMILES: Fc1ccc(cc1)CCN1CCC(CC1)CN(C(=O)c1cccs1)C
• InChI: InChI=1S/C20H25FN2OS/c1-22(20(24)19-3-2-14-25-19)15-17-9-12-23(13-10-17)11-8-16-4-6-18(21)7-5-16/h2-7,14,17H,8-13,15H2,1H3
• InChIKey: QHPDJMLCGPDDLE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.6548789
• LogD (pH = 7.4): 2.272983
• Log P: 3.8273628
• 摩尔折射率: 101.6728 cm^3
• 极化性: 38.375237 Å^3
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.13
• LOG S: -4.18
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 6