N-[(2,4-dimethoxyphenyl)methyl]-3-{1-[3-(methylsulfanyl)propyl]piperidin-3-yl}propanamide

• ChemBase编号: 348031
• 分子式: C21H34N2O3S
• 平均质量: 394.57126
• 单一同位素质量: 394.22901396
• SMILES: c1(c(cc(cc1)OC)OC)CNC(=O)CCC1CN(CCCSC)CCC1
• Canonical SMILES: CSCCCN1CCCC(C1)CCC(=O)NCc1ccc(cc1OC)OC
• InChI: InChI=1S/C21H34N2O3S/c1-25-19-9-8-18(20(14-19)26-2)15-22-21(24)10-7-17-6-4-11-23(16-17)12-5-13-27-3/h8-9,14,17H,4-7,10-13,15-16H2,1-3H3,(H,22,24)
• InChIKey: JJRRNDRYUOZGOQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2,4-dimethoxyphenyl)methyl]-3-{1-[3-(methylsulfanyl)propyl]piperidin-3-yl}propanamide
• IUPAC传统名: N-[(2,4-dimethoxyphenyl)methyl]-3-{1-[3-(methylsulfanyl)propyl]piperidin-3-yl}propanamide
• 别名: N-(2,4-dimethoxybenzyl)-3-{1-[3-(methylthio)propyl]-3-piperidinyl}propanamide

理论计算性质

JChem

• Acid pKa: 15.55167
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.5877613
• LogD (pH = 7.4): 0.6613835
• Log P: 2.8085043
• 摩尔折射率: 113.5643 cm^3
• 极化性: 44.366013 Å^3
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.15
• LOG S: -3.91
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 8