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

• ChemBase编号: 635732
• 分子式: C23H28N2O4S
• 平均质量: 428.54442
• 单一同位素质量: 428.17697839
• SMILES: N1(C(=O)C)CCC(Oc2c(cc(C(=O)NCc3cc(SC)ccc3)cc2)OC)CC1
• Canonical SMILES: COc1cc(ccc1OC1CCN(CC1)C(=O)C)C(=O)NCc1cccc(c1)SC
• InChI: InChI=1S/C23H28N2O4S/c1-16(26)25-11-9-19(10-12-25)29-21-8-7-18(14-22(21)28-2)23(27)24-15-17-5-4-6-20(13-17)30-3/h4-8,13-14,19H,9-12,15H2,1-3H3,(H,24,27)
• InChIKey: AGNSFAIQJCRYTR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.664111
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3386102
• LogD (pH = 7.4): 2.3386104
• Log P: 2.3386104
• 摩尔折射率: 120.0533 cm^3
• 极化性: 46.046833 Å^3
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.93
• LOG S: -5.09
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 5