5-{4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl}-2-(methylsulfanyl)pyrimidine

• ChemBase编号: 817208
• 分子式: C18H20FN3OS
• 平均质量: 345.4343032
• 单一同位素质量: 345.1311115
• SMILES: C(=O)(N1CCC(Cc2ccc(F)cc2)CC1)c1cnc(nc1)SC
• Canonical SMILES: CSc1ncc(cn1)C(=O)N1CCC(CC1)Cc1ccc(cc1)F
• InChI: InChI=1S/C18H20FN3OS/c1-24-18-20-11-15(12-21-18)17(23)22-8-6-14(7-9-22)10-13-2-4-16(19)5-3-13/h2-5,11-12,14H,6-10H2,1H3
• InChIKey: XNFZKLYIJJSUKZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl}-2-(methylsulfanyl)pyrimidine
• IUPAC传统名: 5-{4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl}-2-(methylsulfanyl)pyrimidine
• 别名: 5-{[4-(4-fluorobenzyl)-1-piperidinyl]carbonyl}-2-(methylthio)pyrimidine

理论计算性质

JChem

• Log P: 3.5131907
• 摩尔折射率: 95.902 cm^3
• 极化性: 35.802216 Å^3
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.513188
• LogD (pH = 7.4): 3.5131907

Provided by Chembridge

• Log P: 2.81
• LOG S: -4.12
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 0