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

• ChemBase编号: 514588
• 分子式: C22H30N2O2S
• 平均质量: 386.5508
• 单一同位素质量: 386.20279921
• SMILES: C(=O)(N(CC1CCN(CCc2c(OC)cccc2)CC1)C)Cc1cscc1
• Canonical SMILES: COc1ccccc1CCN1CCC(CC1)CN(C(=O)Cc1ccsc1)C
• InChI: InChI=1S/C22H30N2O2S/c1-23(22(25)15-19-10-14-27-17-19)16-18-7-11-24(12-8-18)13-9-20-5-3-4-6-21(20)26-2/h3-6,10,14,17-18H,7-9,11-13,15-16H2,1-2H3
• InChIKey: XYJLCDWRAREEIJ-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-methyl-2-(thiophen-3-yl)acetamide
• IUPAC传统名: N-({1-[2-(2-methoxyphenyl)ethyl]piperidin-4-yl}methyl)-N-methyl-2-(thiophen-3-yl)acetamide
• 别名: N-({1-[2-(2-methoxyphenyl)ethyl]-4-piperidinyl}methyl)-N-methyl-2-(3-thienyl)acetamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.26292783
• LogD (pH = 7.4): 1.923988
• Log P: 3.3747156
• 摩尔折射率: 112.1869 cm^3
• 极化性: 43.273216 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.31
• LOG S: -3.79
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 7