3-chloro-N-(2-methoxyethyl)-4-[(1-{[3-(methylsulfanyl)phenyl]methyl}piperidin-4-yl)oxy]benzamide

• ChemBase编号: 406437
• 分子式: C23H29ClN2O3S
• 平均质量: 449.00596
• 单一同位素质量: 448.15874148
• SMILES: C(=O)(c1cc(c(OC2CCN(Cc3cc(SC)ccc3)CC2)cc1)Cl)NCCOC
• Canonical SMILES: COCCNC(=O)c1ccc(c(c1)Cl)OC1CCN(CC1)Cc1cccc(c1)SC
• InChI: InChI=1S/C23H29ClN2O3S/c1-28-13-10-25-23(27)18-6-7-22(21(24)15-18)29-19-8-11-26(12-9-19)16-17-4-3-5-20(14-17)30-2/h3-7,14-15,19H,8-13,16H2,1-2H3,(H,25,27)
• InChIKey: QSTFASSCMBSUNW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-N-(2-methoxyethyl)-4-[(1-{[3-(methylsulfanyl)phenyl]methyl}piperidin-4-yl)oxy]benzamide
• IUPAC传统名: 3-chloro-N-(2-methoxyethyl)-4-[(1-{[3-(methylsulfanyl)phenyl]methyl}piperidin-4-yl)oxy]benzamide
• 别名: 3-chloro-N-(2-methoxyethyl)-4-({1-[3-(methylthio)benzyl]-4-piperidinyl}oxy)benzamide

理论计算性质

JChem

• Acid pKa: 14.659843
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3754636
• LogD (pH = 7.4): 3.1376758
• Log P: 3.8264565
• 摩尔折射率: 125.1672 cm^3
• 极化性: 48.263523 Å^3
• 极化表面积: 50.8 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: 4.15
• LOG S: -5.61
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 7