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

• ChemBase编号: 538854
• 分子式: C21H26F2N4OS
• 平均质量: 420.5191464
• 单一同位素质量: 420.17953891
• SMILES: c1(ncc(CN2CC(CCC(=O)NCc3cc(c(cc3)F)F)CCC2)cn1)SC
• Canonical SMILES: CSc1ncc(cn1)CN1CCCC(C1)CCC(=O)NCc1ccc(c(c1)F)F
• InChI: InChI=1S/C21H26F2N4OS/c1-29-21-25-11-17(12-26-21)14-27-8-2-3-15(13-27)5-7-20(28)24-10-16-4-6-18(22)19(23)9-16/h4,6,9,11-12,15H,2-3,5,7-8,10,13-14H2,1H3,(H,24,28)
• InChIKey: AYPSIECBRDGFMD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.083237
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4784477
• LogD (pH = 7.4): 3.131707
• Log P: 3.5089803
• 摩尔折射率: 113.2152 cm^3
• 极化性: 42.814537 Å^3
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.91
• LOG S: -4.97
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 7