N-(4-fluorophenyl)-1-{[2-(2-methylphenyl)pyrimidin-5-yl]methyl}piperidin-3-amine

• ChemBase编号: 445088
• 分子式: C23H25FN4
• 平均质量: 376.4698032
• 单一同位素质量: 376.20632504
• SMILES: c1(ncc(CN2CC(Nc3ccc(F)cc3)CCC2)cn1)c1c(C)cccc1
• Canonical SMILES: Fc1ccc(cc1)NC1CCCN(C1)Cc1cnc(nc1)c1ccccc1C
• InChI: InChI=1S/C23H25FN4/c1-17-5-2-3-7-22(17)23-25-13-18(14-26-23)15-28-12-4-6-21(16-28)27-20-10-8-19(24)9-11-20/h2-3,5,7-11,13-14,21,27H,4,6,12,15-16H2,1H3
• InChIKey: QVOPCOAJHKBAGE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-fluorophenyl)-1-{[2-(2-methylphenyl)pyrimidin-5-yl]methyl}piperidin-3-amine
• IUPAC传统名: N-(4-fluorophenyl)-1-{[2-(2-methylphenyl)pyrimidin-5-yl]methyl}piperidin-3-amine
• 别名: N-(4-fluorophenyl)-1-{[2-(2-methylphenyl)-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): 2.1786366
• LogD (pH = 7.4): 3.9654293
• Log P: 4.763945
• 摩尔折射率: 123.4277 cm^3
• 极化性: 42.818405 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: 4.47
• LOG S: -5.35
• 极化表面积: 41.05 Å^2
• 可自由旋转的化学键: 5