2-(2-methoxyphenoxy)-N-({1-[2-(methylsulfanyl)benzoyl]piperidin-3-yl}methyl)acetamide

• ChemBase编号: 423033
• 分子式: C23H28N2O4S
• 平均质量: 428.54442
• 单一同位素质量: 428.17697839
• SMILES: C(=O)(N1CC(CNC(=O)COc2c(OC)cccc2)CCC1)c1c(SC)cccc1
• Canonical SMILES: COc1ccccc1OCC(=O)NCC1CCCN(C1)C(=O)c1ccccc1SC
• InChI: InChI=1S/C23H28N2O4S/c1-28-19-10-4-5-11-20(19)29-16-22(26)24-14-17-8-7-13-25(15-17)23(27)18-9-3-6-12-21(18)30-2/h3-6,9-12,17H,7-8,13-16H2,1-2H3,(H,24,26)
• InChIKey: BXXFEHQDEDOQKJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-methoxyphenoxy)-N-({1-[2-(methylsulfanyl)benzoyl]piperidin-3-yl}methyl)acetamide
• IUPAC传统名: 2-(2-methoxyphenoxy)-N-({1-[2-(methylsulfanyl)benzoyl]piperidin-3-yl}methyl)acetamide
• 别名: 2-(2-methoxyphenoxy)-N-({1-[2-(methylthio)benzoyl]-3-piperidinyl}methyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.890591
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7908695
• LogD (pH = 7.4): 2.7908695
• Log P: 2.7908695
• 摩尔折射率: 119.6588 cm^3
• 极化性: 46.05659 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: 2.32
• LOG S: -4.26
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 6