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

• ChemBase编号: 454911
• 分子式: C17H22ClFN2O2S
• 平均质量: 372.8851832
• 单一同位素质量: 372.10745485
• SMILES: N1(C(=O)CSC)CCC(CC1)CCC(=O)Nc1cc(c(cc1)F)Cl
• Canonical SMILES: CSCC(=O)N1CCC(CC1)CCC(=O)Nc1ccc(c(c1)Cl)F
• InChI: InChI=1S/C17H22ClFN2O2S/c1-24-11-17(23)21-8-6-12(7-9-21)2-5-16(22)20-13-3-4-15(19)14(18)10-13/h3-4,10,12H,2,5-9,11H2,1H3,(H,20,22)
• InChIKey: HZPVFOGDJVWHOG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.134459
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.9179678
• LogD (pH = 7.4): 2.9179676
• Log P: 2.9179678
• 摩尔折射率: 97.596 cm^3
• 极化性: 36.94674 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.19
• LOG S: -5.13
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 5