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

• ChemBase编号: 837523
• 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(Cc3ccc(SC)cc3)CC2)cc1)Cl)NCCOC
• Canonical SMILES: COCCNC(=O)c1ccc(c(c1)Cl)OC1CCN(CC1)Cc1ccc(cc1)SC
• InChI: InChI=1S/C23H29ClN2O3S/c1-28-14-11-25-23(27)18-5-8-22(21(24)15-18)29-19-9-12-26(13-10-19)16-17-3-6-20(30-2)7-4-17/h3-8,15,19H,9-14,16H2,1-2H3,(H,25,27)
• InChIKey: XMZCADWMCFZWEB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-N-(2-methoxyethyl)-4-[(1-{[4-(methylsulfanyl)phenyl]methyl}piperidin-4-yl)oxy]benzamide
• IUPAC传统名: 3-chloro-N-(2-methoxyethyl)-4-[(1-{[4-(methylsulfanyl)phenyl]methyl}piperidin-4-yl)oxy]benzamide
• 别名: 3-chloro-N-(2-methoxyethyl)-4-({1-[4-(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): 1.4518209
• LogD (pH = 7.4): 3.20261
• Log P: 3.8264565
• 摩尔折射率: 125.1672 cm^3
• 极化性: 48.26336 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