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

• ChemBase编号: 604135
• 分子式: C19H28N2O4S
• 平均质量: 380.50162
• 单一同位素质量: 380.17697839
• SMILES: N1(C(=O)CSC)CCC(CC1)CCC(=O)Nc1c(cc(cc1)OC)OC
• Canonical SMILES: CSCC(=O)N1CCC(CC1)CCC(=O)Nc1ccc(cc1OC)OC
• InChI: InChI=1S/C19H28N2O4S/c1-24-15-5-6-16(17(12-15)25-2)20-18(22)7-4-14-8-10-21(11-9-14)19(23)13-26-3/h5-6,12,14H,4,7-11,13H2,1-3H3,(H,20,22)
• InChIKey: MDLFIIHRQGXJQR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.809385
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8558786
• LogD (pH = 7.4): 1.855877
• Log P: 1.8558786
• 摩尔折射率: 105.5012 cm^3
• 极化性: 40.378983 Å^3
• 极化表面积: 67.87 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: 4
• 质子供体: 1
• Log P: 1.5
• LOG S: -3.76
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 5