N-[2-(4-methoxyphenyl)ethyl]-N-[(1-methylpiperidin-4-yl)methyl]thiophene-3-carboxamide

• ChemBase编号: 624079
• 分子式: C21H28N2O2S
• 平均质量: 372.52422
• 单一同位素质量: 372.18714915
• SMILES: c1(C(=O)N(CC2CCN(CC2)C)CCc2ccc(cc2)OC)cscc1
• Canonical SMILES: COc1ccc(cc1)CCN(C(=O)c1cscc1)CC1CCN(CC1)C
• InChI: InChI=1S/C21H28N2O2S/c1-22-11-7-18(8-12-22)15-23(21(24)19-10-14-26-16-19)13-9-17-3-5-20(25-2)6-4-17/h3-6,10,14,16,18H,7-9,11-13,15H2,1-2H3
• InChIKey: CIQWGIBQYZPMIU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-methoxyphenyl)ethyl]-N-[(1-methylpiperidin-4-yl)methyl]thiophene-3-carboxamide
• IUPAC传统名: N-[2-(4-methoxyphenyl)ethyl]-N-[(1-methylpiperidin-4-yl)methyl]thiophene-3-carboxamide
• 别名: N-[2-(4-methoxyphenyl)ethyl]-N-[(1-methyl-4-piperidinyl)methyl]-3-thiophenecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.21772508
• LogD (pH = 7.4): 1.8322729
• Log P: 3.39455
• 摩尔折射率: 108.1355 cm^3
• 极化性: 41.30325 Å^3
• 极化表面积: 32.78 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: 0
• Log P: 2.91
• LOG S: -3.22
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 6