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

• ChemBase编号: 441124
• 分子式: C24H30N2O3S
• 平均质量: 426.5716
• 单一同位素质量: 426.19771383
• SMILES: C(=O)(NC1CC1)c1cc(OC2CCN(Cc3ccc(SC)cc3)CC2)c(cc1)OC
• Canonical SMILES: CSc1ccc(cc1)CN1CCC(CC1)Oc1cc(ccc1OC)C(=O)NC1CC1
• InChI: InChI=1S/C24H30N2O3S/c1-28-22-10-5-18(24(27)25-19-6-7-19)15-23(22)29-20-11-13-26(14-12-20)16-17-3-8-21(30-2)9-4-17/h3-5,8-10,15,19-20H,6-7,11-14,16H2,1-2H3,(H,25,27)
• InChIKey: JAASJZGNCOJYMD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 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
• Acid pKa: 14.807402
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2302272
• LogD (pH = 7.4): 2.9759803
• Log P: 3.5772805
• 摩尔折射率: 122.9933 cm^3
• 极化性: 47.472275 Å^3

Provided by Chembridge

• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 1
• Log P: 3.5
• LOG S: -5.17