N-(3-chloro-4-fluorophenyl)-3-(1-{[2-(methylsulfanyl)pyrimidin-5-yl]methyl}piperidin-4-yl)propanamide

• ChemBase编号: 483904
• 分子式: C20H24ClFN4OS
• 平均质量: 422.9471632
• 单一同位素质量: 422.13433831
• SMILES: c1(ncc(CN2CCC(CCC(=O)Nc3cc(c(cc3)F)Cl)CC2)cn1)SC
• Canonical SMILES: CSc1ncc(cn1)CN1CCC(CC1)CCC(=O)Nc1ccc(c(c1)Cl)F
• InChI: InChI=1S/C20H24ClFN4OS/c1-28-20-23-11-15(12-24-20)13-26-8-6-14(7-9-26)2-5-19(27)25-16-3-4-18(22)17(21)10-16/h3-4,10-12,14H,2,5-9,13H2,1H3,(H,25,27)
• InChIKey: IUJFNRKWFKQFHC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-chloro-4-fluorophenyl)-3-(1-{[2-(methylsulfanyl)pyrimidin-5-yl]methyl}piperidin-4-yl)propanamide
• IUPAC传统名: N-(3-chloro-4-fluorophenyl)-3-(1-{[2-(methylsulfanyl)pyrimidin-5-yl]methyl}piperidin-4-yl)propanamide
• 别名: N-(3-chloro-4-fluorophenyl)-3-(1-{[2-(methylthio)-5-pyrimidinyl]methyl}-4-piperidinyl)propanamide

理论计算性质

JChem

• Acid pKa: 14.134459
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9994714
• LogD (pH = 7.4): 3.7061784
• Log P: 4.185465
• 摩尔折射率: 114.8264 cm^3
• 极化性: 43.197044 Å^3
• 极化表面积: 58.12 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: 4.11
• LOG S: -5.72
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 6