N-({1-[2-(2-methoxyphenyl)ethyl]piperidin-4-yl}methyl)-N-methylthiophene-3-carboxamide

• ChemBase编号: 409228
• 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(CCc3c(OC)cccc3)CC2)C)cscc1
• Canonical SMILES: COc1ccccc1CCN1CCC(CC1)CN(C(=O)c1ccsc1)C
• InChI: InChI=1S/C21H28N2O2S/c1-22(21(24)19-10-14-26-16-19)15-17-7-11-23(12-8-17)13-9-18-5-3-4-6-20(18)25-2/h3-6,10,14,16-17H,7-9,11-13,15H2,1-2H3
• InChIKey: ZUASUZOCWUGCDC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.28276247
• LogD (pH = 7.4): 1.9438227
• Log P: 3.39455
• 摩尔折射率: 108.1355 cm^3
• 极化性: 41.22807 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: 3.08
• LOG S: -3.76
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 6