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

• ChemBase编号: 674914
• 分子式: C17H20F2N4S
• 平均质量: 350.4293064
• 单一同位素质量: 350.1376741
• SMILES: c1(ncc(CN2CC(Nc3cc(c(cc3)F)F)CCC2)cn1)SC
• Canonical SMILES: CSc1ncc(cn1)CN1CCCC(C1)Nc1ccc(c(c1)F)F
• InChI: InChI=1S/C17H20F2N4S/c1-24-17-20-8-12(9-21-17)10-23-6-2-3-14(11-23)22-13-4-5-15(18)16(19)7-13/h4-5,7-9,14,22H,2-3,6,10-11H2,1H3
• InChIKey: JCMWFRRPHMQVBY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6277939
• LogD (pH = 7.4): 3.1136334
• Log P: 3.3236027
• 摩尔折射率: 95.8967 cm^3
• 极化性: 35.378418 Å^3
• 极化表面积: 41.05 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.55
• LOG S: -4.17
• 极化表面积: 41.05 Å^2
• 可自由旋转的化学键: 4