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

• ChemBase编号: 854383
• 分子式: C20H30N2O4S
• 平均质量: 394.5282
• 单一同位素质量: 394.19262845
• SMILES: N1(C(=O)CSC)CC(CCC(=O)NCc2c(cc(cc2)OC)OC)CCC1
• Canonical SMILES: CSCC(=O)N1CCCC(C1)CCC(=O)NCc1ccc(cc1OC)OC
• InChI: InChI=1S/C20H30N2O4S/c1-25-17-8-7-16(18(11-17)26-2)12-21-19(23)9-6-15-5-4-10-22(13-15)20(24)14-27-3/h7-8,11,15H,4-6,9-10,12-14H2,1-3H3,(H,21,23)
• InChIKey: ODKQBWYIQVKREE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true
• Acid pKa: 15.303727
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6407369
• LogD (pH = 7.4): 1.6407369
• Log P: 1.6407369
• 摩尔折射率: 108.4784 cm^3
• 极化性: 42.22382 Å^3

Provided by Chembridge

• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 1
• Log P: 1.79
• LOG S: -3.59