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

• ChemBase编号: 855861
• 分子式: C24H25FN4O
• 平均质量: 404.4799032
• 单一同位素质量: 404.20123966
• SMILES: c1(C(=O)N2CC(CCc3ccc(F)cc3)CCC2)c(nc(nc1)N)c1ccccc1
• Canonical SMILES: Fc1ccc(cc1)CCC1CCCN(C1)C(=O)c1cnc(nc1c1ccccc1)N
• InChI: InChI=1S/C24H25FN4O/c25-20-12-10-17(11-13-20)8-9-18-5-4-14-29(16-18)23(30)21-15-27-24(26)28-22(21)19-6-2-1-3-7-19/h1-3,6-7,10-13,15,18H,4-5,8-9,14,16H2,(H2,26,27,28)
• InChIKey: DIPFZYHKKWYGRH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.807076
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.610415
• LogD (pH = 7.4): 4.6116304
• Log P: 4.6116457
• 摩尔折射率: 117.1317 cm^3
• 极化性: 44.795834 Å^3
• 极化表面积: 72.11 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: 3.67
• LOG S: -5.28
• 极化表面积: 72.11 Å^2
• 可自由旋转的化学键: 5