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

• ChemBase编号: 518492
• 分子式: C24H25FN4O
• 平均质量: 404.4799032
• 单一同位素质量: 404.20123966
• SMILES: N1(C(=O)c2cnc(nc2)Nc2ccccc2)CC(CCc2ccc(F)cc2)CCC1
• Canonical SMILES: Fc1ccc(cc1)CCC1CCCN(C1)C(=O)c1cnc(nc1)Nc1ccccc1
• InChI: InChI=1S/C24H25FN4O/c25-21-12-10-18(11-13-21)8-9-19-5-4-14-29(17-19)23(30)20-15-26-24(27-16-20)28-22-6-2-1-3-7-22/h1-3,6-7,10-13,15-16,19H,4-5,8-9,14,17H2,(H,26,27,28)
• InChIKey: BPTPYUTYBUPFFW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.812281
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.8474164
• LogD (pH = 7.4): 4.84742
• Log P: 4.8474216
• 摩尔折射率: 116.1533 cm^3
• 极化性: 43.437767 Å^3
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.66
• LOG S: -5.27
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 6