4-methoxy-N-(2-methoxyethyl)-2-({1-[3-(methylsulfanyl)propyl]piperidin-4-yl}oxy)benzamide

• ChemBase编号: 692780
• 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)CCCSC)C(=O)NCCOC
• Canonical SMILES: COCCNC(=O)c1ccc(cc1OC1CCN(CC1)CCCSC)OC
• InChI: InChI=1S/C20H32N2O4S/c1-24-13-9-21-20(23)18-6-5-17(25-2)15-19(18)26-16-7-11-22(12-8-16)10-4-14-27-3/h5-6,15-16H,4,7-14H2,1-3H3,(H,21,23)
• InChIKey: UOLBDNQMPYITKH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methoxy-N-(2-methoxyethyl)-2-({1-[3-(methylsulfanyl)propyl]piperidin-4-yl}oxy)benzamide
• IUPAC传统名: 4-methoxy-N-(2-methoxyethyl)-2-({1-[3-(methylsulfanyl)propyl]piperidin-4-yl}oxy)benzamide
• 别名: 4-methoxy-N-(2-methoxyethyl)-2-({1-[3-(methylthio)propyl]-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): -1.4310148
• LogD (pH = 7.4): 0.20344698
• Log P: 1.7202866
• 摩尔折射率: 111.2914 cm^3
• 极化性: 43.01139 Å^3
• 极化表面积: 60.03 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.12
• LOG S: -3.9
• 极化表面积: 60.03 Å^2
• 可自由旋转的化学键: 8