4-methoxy-N-(2-methoxyethyl)-2-({1-[1-(methylsulfanyl)propan-2-yl]piperidin-4-yl}oxy)benzamide

• ChemBase编号: 849414
• 分子式: C20H32N2O4S
• 平均质量: 396.54408
• 单一同位素质量: 396.20827851
• SMILES: c1(c(cc(cc1)OC)OC1CCN(CC1)C(CSC)C)C(=O)NCCOC
• Canonical SMILES: COCCNC(=O)c1ccc(cc1OC1CCN(CC1)C(CSC)C)OC
• InChI: InChI=1S/C20H32N2O4S/c1-15(14-27-4)22-10-7-16(8-11-22)26-19-13-17(25-3)5-6-18(19)20(23)21-9-12-24-2/h5-6,13,15-16H,7-12,14H2,1-4H3,(H,21,23)
• InChIKey: LJVABRPDKDOMFF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methoxy-N-(2-methoxyethyl)-2-({1-[1-(methylsulfanyl)propan-2-yl]piperidin-4-yl}oxy)benzamide
• IUPAC传统名: 4-methoxy-N-(2-methoxyethyl)-2-({1-[1-(methylsulfanyl)propan-2-yl]piperidin-4-yl}oxy)benzamide
• 别名: 4-methoxy-N-(2-methoxyethyl)-2-({1-[1-methyl-2-(methylthio)ethyl]-4-piperidinyl}oxy)benzamide

理论计算性质

JChem

• Acid pKa: 14.198497
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.2043611
• LogD (pH = 7.4): 0.44809246
• Log P: 1.9209944
• 摩尔折射率: 110.9988 cm^3
• 极化性: 43.01188 Å^3
• 极化表面积: 60.03 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.15
• LOG S: -3.46
• 极化表面积: 60.03 Å^2
• 可自由旋转的化学键: 7