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

• ChemBase编号: 736692
• 分子式: C21H27FN4OS
• 平均质量: 402.5286832
• 单一同位素质量: 402.18896072
• SMILES: c1(ncc(CN2CC(CCC(=O)Nc3c(cc(cc3)F)C)CCC2)cn1)SC
• Canonical SMILES: CSc1ncc(cn1)CN1CCCC(C1)CCC(=O)Nc1ccc(cc1C)F
• InChI: InChI=1S/C21H27FN4OS/c1-15-10-18(22)6-7-19(15)25-20(27)8-5-16-4-3-9-26(13-16)14-17-11-23-21(28-2)24-12-17/h6-7,10-12,16H,3-5,8-9,13-14H2,1-2H3,(H,25,27)
• InChIKey: FMKNEWGMXGGMRW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.6285515
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1422625
• LogD (pH = 7.4): 3.795522
• Log P: 4.1727953
• 摩尔折射率: 114.9858 cm^3
• 极化性: 43.03789 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: 3.15
• LOG S: -5.21
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 6