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

• ChemBase编号: 498441
• 分子式: C20H22N2OS
• 平均质量: 338.46648
• 单一同位素质量: 338.14528433
• SMILES: C(=O)(c1sccc1)NCC1CN(CC#Cc2ccccc2)CCC1
• Canonical SMILES: O=C(c1cccs1)NCC1CCCN(C1)CC#Cc1ccccc1
• InChI: InChI=1S/C20H22N2OS/c23-20(19-11-6-14-24-19)21-15-18-10-5-13-22(16-18)12-4-9-17-7-2-1-3-8-17/h1-3,6-8,11,14,18H,5,10,12-13,15-16H2,(H,21,23)
• InChIKey: BMXFQLIACDGCQI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.156063
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.5543113
• LogD (pH = 7.4): 3.244684
• Log P: 3.6877244
• 摩尔折射率: 97.3378 cm^3
• 极化性: 37.68735 Å^3
• 极化表面积: 32.34 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: 1
• Log P: 2.92
• LOG S: -4.71
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 6