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

• ChemBase编号: 844319
• 分子式: C24H32N2O4S
• 平均质量: 444.58688
• 单一同位素质量: 444.20827851
• SMILES: c1(c(cc(cc1)OC)OC1CCN(Cc2cc(SC)ccc2)CC1)C(=O)NCCOC
• Canonical SMILES: COCCNC(=O)c1ccc(cc1OC1CCN(CC1)Cc1cccc(c1)SC)OC
• InChI: InChI=1S/C24H32N2O4S/c1-28-14-11-25-24(27)22-8-7-20(29-2)16-23(22)30-19-9-12-26(13-10-19)17-18-5-4-6-21(15-18)31-3/h4-8,15-16,19H,9-14,17H2,1-3H3,(H,25,27)
• InChIKey: YBCLQNYVLPKQAB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.198495
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.60965675
• LogD (pH = 7.4): 2.372376
• Log P: 3.0647404
• 摩尔折射率: 126.8256 cm^3
• 极化性: 48.893887 Å^3
• 极化表面积: 60.03 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.49
• LOG S: -4.65
• 极化表面积: 60.03 Å^2
• 可自由旋转的化学键: 7