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

• ChemBase编号: 395164
• 分子式: C20H32N2O2S
• 平均质量: 364.54528
• 单一同位素质量: 364.21844927
• SMILES: C(=O)(N(CC1CN(CCc2cc(OC)ccc2)CCC1)CC)CSC
• Canonical SMILES: CSCC(=O)N(CC1CCCN(C1)CCc1cccc(c1)OC)CC
• InChI: InChI=1S/C20H32N2O2S/c1-4-22(20(23)16-25-3)15-18-8-6-11-21(14-18)12-10-17-7-5-9-19(13-17)24-2/h5,7,9,13,18H,4,6,8,10-12,14-16H2,1-3H3
• InChIKey: LFJQXHIZOQRYPR-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)-2-(methylsulfanyl)acetamide
• IUPAC传统名: N-ethyl-N-({1-[2-(3-methoxyphenyl)ethyl]piperidin-3-yl}methyl)-2-(methylsulfanyl)acetamide
• 别名: N-ethyl-N-({1-[2-(3-methoxyphenyl)ethyl]-3-piperidinyl}methyl)-2-(methylthio)acetamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.37547073
• LogD (pH = 7.4): 1.261874
• Log P: 2.771873
• 摩尔折射率: 107.4892 cm^3
• 极化性: 41.781532 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.14
• LOG S: -2.74
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 6