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

• ChemBase编号: 417313
• 分子式: C23H28N2O4S
• 平均质量: 428.54442
• 单一同位素质量: 428.17697839
• SMILES: N1(C(=O)CSc2ccccc2)CC(CNC(=O)COc2c(OC)cccc2)CCC1
• Canonical SMILES: COc1ccccc1OCC(=O)NCC1CCCN(C1)C(=O)CSc1ccccc1
• InChI: InChI=1S/C23H28N2O4S/c1-28-20-11-5-6-12-21(20)29-16-22(26)24-14-18-8-7-13-25(15-18)23(27)17-30-19-9-3-2-4-10-19/h2-6,9-12,18H,7-8,13-17H2,1H3,(H,24,26)
• InChIKey: RRZMXNJAMVYKIB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.912491
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.299936
• LogD (pH = 7.4): 2.299936
• Log P: 2.299936
• 摩尔折射率: 118.6348 cm^3
• 极化性: 46.27091 Å^3
• 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

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.46
• LOG S: -3.88
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 8