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

• ChemBase编号: 764293
• 分子式: C22H30N2O2S
• 平均质量: 386.5508
• 单一同位素质量: 386.20279921
• SMILES: C(=O)(N(CC1CN(CCc2cc(OC)ccc2)CCC1)CC)c1sccc1
• Canonical SMILES: CCN(C(=O)c1cccs1)CC1CCCN(C1)CCc1cccc(c1)OC
• InChI: InChI=1S/C22H30N2O2S/c1-3-24(22(25)21-10-6-14-27-21)17-19-8-5-12-23(16-19)13-11-18-7-4-9-20(15-18)26-2/h4,6-7,9-10,14-15,19H,3,5,8,11-13,16-17H2,1-2H3
• InChIKey: AKAPWCDFSQZBKW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• LOG S: -3.57
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 3
• 质子供体: 0
• Log P: 3.44

JChem

• 摩尔折射率: 112.5694 cm^3
• 极化性: 43.074444 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
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.8218311
• LogD (pH = 7.4): 2.4878857
• Log P: 3.9253542