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

• ChemBase编号: 399842
• 分子式: C24H30N2O3S
• 平均质量: 426.5716
• 单一同位素质量: 426.19771383
• SMILES: c1(C(=O)NC2CC2)c(cc(cc1)OC)OC1CCN(Cc2cc(SC)ccc2)CC1
• Canonical SMILES: COc1ccc(c(c1)OC1CCN(CC1)Cc1cccc(c1)SC)C(=O)NC1CC1
• InChI: InChI=1S/C24H30N2O3S/c1-28-20-8-9-22(24(27)25-18-6-7-18)23(15-20)29-19-10-12-26(13-11-19)16-17-4-3-5-21(14-17)30-2/h3-5,8-9,14-15,18-19H,6-7,10-13,16H2,1-2H3,(H,25,27)
• InChIKey: RJDFBWHZPLJTIA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.335772
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1222391
• LogD (pH = 7.4): 2.884953
• Log P: 3.5772805
• 摩尔折射率: 122.9933 cm^3
• 极化性: 47.473026 Å^3
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.78
• LOG S: -5.21
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 6