5-{3-[2-(4-fluorophenyl)ethyl]piperidine-1-carbonyl}-N-methylpyrimidin-2-amine

• ChemBase编号: 593199
• 分子式: C19H23FN4O
• 平均质量: 342.4105232
• 单一同位素质量: 342.1855896
• SMILES: N1(C(=O)c2cnc(nc2)NC)CC(CCc2ccc(F)cc2)CCC1
• Canonical SMILES: CNc1ncc(cn1)C(=O)N1CCCC(C1)CCc1ccc(cc1)F
• InChI: InChI=1S/C19H23FN4O/c1-21-19-22-11-16(12-23-19)18(25)24-10-2-3-15(13-24)5-4-14-6-8-17(20)9-7-14/h6-9,11-12,15H,2-5,10,13H2,1H3,(H,21,22,23)
• InChIKey: YTBBAUPDNKKLNT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{3-[2-(4-fluorophenyl)ethyl]piperidine-1-carbonyl}-N-methylpyrimidin-2-amine
• IUPAC传统名: 5-{3-[2-(4-fluorophenyl)ethyl]piperidine-1-carbonyl}-N-methylpyrimidin-2-amine
• 别名: 5-({3-[2-(4-fluorophenyl)ethyl]-1-piperidinyl}carbonyl)-N-methyl-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 15.818822
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8801804
• LogD (pH = 7.4): 2.880273
• Log P: 2.8802743
• 摩尔折射率: 97.8609 cm^3
• 极化性: 35.708424 Å^3
• 极化表面积: 58.12 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: 1.96
• LOG S: -3.37
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 5