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

• ChemBase编号: 569093
• 分子式: C22H30N2O2S
• 平均质量: 386.5508
• 单一同位素质量: 386.20279921
• SMILES: C(=O)(Cc1sccc1)N(CC1CCN(CCc2c(OC)cccc2)CC1)C
• Canonical SMILES: COc1ccccc1CCN1CCC(CC1)CN(C(=O)Cc1cccs1)C
• InChI: InChI=1S/C22H30N2O2S/c1-23(22(25)16-20-7-5-15-27-20)17-18-9-12-24(13-10-18)14-11-19-6-3-4-8-21(19)26-2/h3-8,15,18H,9-14,16-17H2,1-2H3
• InChIKey: GJTOGRNODPPLDR-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-2-yl)acetamide
• IUPAC传统名: N-({1-[2-(2-methoxyphenyl)ethyl]piperidin-4-yl}methyl)-N-methyl-2-(thiophen-2-yl)acetamide
• 别名: N-({1-[2-(2-methoxyphenyl)ethyl]-4-piperidinyl}methyl)-N-methyl-2-(2-thienyl)acetamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.39536726
• LogD (pH = 7.4): 2.0564275
• Log P: 3.507155
• 摩尔折射率: 111.971 cm^3
• 极化性: 43.27538 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