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

• ChemBase编号: 431095
• 分子式: C21H34N2O2S
• 平均质量: 378.57186
• 单一同位素质量: 378.23409934
• SMILES: N(C(=O)CSC)(CC1CCN(Cc2c(OC)cccc2)CC1)CC(C)C
• Canonical SMILES: CSCC(=O)N(CC1CCN(CC1)Cc1ccccc1OC)CC(C)C
• InChI: InChI=1S/C21H34N2O2S/c1-17(2)13-23(21(24)16-26-4)14-18-9-11-22(12-10-18)15-19-7-5-6-8-20(19)25-3/h5-8,17-18H,9-16H2,1-4H3
• InChIKey: PBZFURPXCYDYRF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(2-methoxyphenyl)methyl]piperidin-4-yl}methyl)-N-(2-methylpropyl)-2-(methylsulfanyl)acetamide
• IUPAC传统名: N-({1-[(2-methoxyphenyl)methyl]piperidin-4-yl}methyl)-N-(2-methylpropyl)-2-(methylsulfanyl)acetamide
• 别名: N-isobutyl-N-{[1-(2-methoxybenzyl)-4-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): 0.535446
• LogD (pH = 7.4): 2.300197
• Log P: 3.3291504
• 摩尔折射率: 111.8286 cm^3
• 极化性: 43.700443 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: 3.93
• LOG S: -2.91
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 6