N-({1-[(2-ethoxyphenyl)methyl]piperidin-3-yl}methyl)thiophene-2-carboxamide

• ChemBase编号: 326753
• 分子式: C20H26N2O2S
• 平均质量: 358.49764
• 单一同位素质量: 358.17149908
• SMILES: C(=O)(c1sccc1)NCC1CN(Cc2c(OCC)cccc2)CCC1
• Canonical SMILES: CCOc1ccccc1CN1CCCC(C1)CNC(=O)c1cccs1
• InChI: InChI=1S/C20H26N2O2S/c1-2-24-18-9-4-3-8-17(18)15-22-11-5-7-16(14-22)13-21-20(23)19-10-6-12-25-19/h3-4,6,8-10,12,16H,2,5,7,11,13-15H2,1H3,(H,21,23)
• InChIKey: MZWKBKJZTIFTCO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(2-ethoxyphenyl)methyl]piperidin-3-yl}methyl)thiophene-2-carboxamide
• IUPAC传统名: N-({1-[(2-ethoxyphenyl)methyl]piperidin-3-yl}methyl)thiophene-2-carboxamide
• 别名: N-{[1-(2-ethoxybenzyl)-3-piperidinyl]methyl}-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 14.156063
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.7099852
• LogD (pH = 7.4): 2.482547
• Log P: 3.413017
• 摩尔折射率: 102.9177 cm^3
• 极化性: 39.46555 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.61
• LOG S: -4.47
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 5