N-({1-[2-(2-fluorophenyl)ethyl]piperidin-4-yl}methyl)-N-methylthiophene-3-carboxamide

• ChemBase编号: 580142
• 分子式: C20H25FN2OS
• 平均质量: 360.4887032
• 单一同位素质量: 360.16716265
• SMILES: c1(C(=O)N(CC2CCN(CCc3c(F)cccc3)CC2)C)cscc1
• Canonical SMILES: O=C(c1ccsc1)N(CC1CCN(CC1)CCc1ccccc1F)C
• InChI: InChI=1S/C20H25FN2OS/c1-22(20(24)18-9-13-25-15-18)14-16-6-10-23(11-7-16)12-8-17-4-2-3-5-19(17)21/h2-5,9,13,15-16H,6-8,10-12,14H2,1H3
• InChIKey: PYSWBGOJQRWCHO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[2-(2-fluorophenyl)ethyl]piperidin-4-yl}methyl)-N-methylthiophene-3-carboxamide
• IUPAC传统名: N-({1-[2-(2-fluorophenyl)ethyl]piperidin-4-yl}methyl)-N-methylthiophene-3-carboxamide
• 别名: N-({1-[2-(2-fluorophenyl)ethyl]-4-piperidinyl}methyl)-N-methyl-3-thiophenecarboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.7823279
• LogD (pH = 7.4): 2.5250282
• Log P: 3.6949234
• 摩尔折射率: 101.8887 cm^3
• 极化性: 38.371452 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: -4.23
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 6