N-[(3,4-difluorophenyl)methyl]-3-{1-[2-(methylsulfanyl)pyrimidin-4-yl]piperidin-3-yl}propanamide

• ChemBase编号: 337956
• 分子式: C20H24F2N4OS
• 平均质量: 406.4925664
• 单一同位素质量: 406.16388885
• SMILES: n1c(N2CC(CCC(=O)NCc3cc(c(cc3)F)F)CCC2)ccnc1SC
• Canonical SMILES: CSc1nccc(n1)N1CCCC(C1)CCC(=O)NCc1ccc(c(c1)F)F
• InChI: InChI=1S/C20H24F2N4OS/c1-28-20-23-9-8-18(25-20)26-10-2-3-14(13-26)5-7-19(27)24-12-15-4-6-16(21)17(22)11-15/h4,6,8-9,11,14H,2-3,5,7,10,12-13H2,1H3,(H,24,27)
• InChIKey: JRXCWDASXOXZNO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 13.888831
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.9596095
• LogD (pH = 7.4): 4.2642045
• Log P: 4.270085
• 摩尔折射率: 109.4146 cm^3
• 极化性: 40.609173 Å^3
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 7

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.98
• LOG S: -6.79
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 6