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

• ChemBase编号: 512998
• 分子式: C19H30N2O2S
• 平均质量: 350.5187
• 单一同位素质量: 350.20279921
• SMILES: C(=O)(N(CC1CN(CCc2ccc(cc2)OC)CCC1)C)CSC
• Canonical SMILES: CSCC(=O)N(CC1CCCN(C1)CCc1ccc(cc1)OC)C
• InChI: InChI=1S/C19H30N2O2S/c1-20(19(22)15-24-3)13-17-5-4-11-21(14-17)12-10-16-6-8-18(23-2)9-7-16/h6-9,17H,4-5,10-15H2,1-3H3
• InChIKey: LDZPAIMCAWVJTR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[2-(4-methoxyphenyl)ethyl]piperidin-3-yl}methyl)-N-methyl-2-(methylsulfanyl)acetamide
• IUPAC传统名: N-({1-[2-(4-methoxyphenyl)ethyl]piperidin-3-yl}methyl)-N-methyl-2-(methylsulfanyl)acetamide
• 别名: N-({1-[2-(4-methoxyphenyl)ethyl]-3-piperidinyl}methyl)-N-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): -0.84903497
• LogD (pH = 7.4): 0.6750585
• Log P: 2.415065
• 摩尔折射率: 102.7406 cm^3
• 极化性: 39.93757 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: 3.59
• LOG S: -2.57
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 6