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

• ChemBase编号: 702147
• 分子式: C20H25FN2OS
• 平均质量: 360.4887032
• 单一同位素质量: 360.16716265
• SMILES: C(=O)(N(CC1CN(CCc2c(F)cccc2)CCC1)C)c1sccc1
• Canonical SMILES: O=C(c1cccs1)N(CC1CCCN(C1)CCc1ccccc1F)C
• InChI: InChI=1S/C20H25FN2OS/c1-22(20(24)19-9-5-13-25-19)14-16-6-4-11-23(15-16)12-10-17-7-2-3-8-18(17)21/h2-3,5,7-9,13,16H,4,6,10-12,14-15H2,1H3
• InChIKey: YANRHOGZETZMFY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[2-(2-fluorophenyl)ethyl]piperidin-3-yl}methyl)-N-methylthiophene-2-carboxamide
• IUPAC传统名: N-({1-[2-(2-fluorophenyl)ethyl]piperidin-3-yl}methyl)-N-methylthiophene-2-carboxamide
• 别名: N-({1-[2-(2-fluorophenyl)ethyl]-3-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): 0.933459
• LogD (pH = 7.4): 2.670069
• Log P: 3.8689194
• 摩尔折射率: 101.574 cm^3
• 极化性: 38.376965 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: -4.09
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 6