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

• ChemBase编号: 333123
• 分子式: C19H24N2O2S
• 平均质量: 344.47106
• 单一同位素质量: 344.15584902
• SMILES: C(=O)(c1sccc1)NCC1CN(Cc2c(OC)cccc2)CCC1
• Canonical SMILES: COc1ccccc1CN1CCCC(C1)CNC(=O)c1cccs1
• InChI: InChI=1S/C19H24N2O2S/c1-23-17-8-3-2-7-16(17)14-21-10-4-6-15(13-21)12-20-19(22)18-9-5-11-24-18/h2-3,5,7-9,11,15H,4,6,10,12-14H2,1H3,(H,20,22)
• InChIKey: LSKRKGOOBXTFDL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(2-methoxyphenyl)methyl]piperidin-3-yl}methyl)thiophene-2-carboxamide
• IUPAC传统名: N-({1-[(2-methoxyphenyl)methyl]piperidin-3-yl}methyl)thiophene-2-carboxamide
• 别名: N-{[1-(2-methoxybenzyl)-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): 0.30045018
• LogD (pH = 7.4): 2.0693173
• Log P: 3.056209
• 摩尔折射率: 98.1691 cm^3
• 极化性: 37.62481 Å^3
• 极化表面积: 41.57 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: 3
• 质子供体: 1
• Log P: 3.08
• LOG S: -3.76
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 5