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

• ChemBase编号: 537744
• 分子式: C23H25FN4O
• 平均质量: 392.4692032
• 单一同位素质量: 392.20123966
• SMILES: c1(ncc(CN2CC(Nc3ccc(F)cc3)CCC2)cn1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1ncc(cn1)CN1CCCC(C1)Nc1ccc(cc1)F
• InChI: InChI=1S/C23H25FN4O/c1-29-22-10-4-18(5-11-22)23-25-13-17(14-26-23)15-28-12-2-3-21(16-28)27-20-8-6-19(24)7-9-20/h4-11,13-14,21,27H,2-3,12,15-16H2,1H3
• InChIKey: RZPGYIXPMKDTMS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-fluorophenyl)-1-{[2-(4-methoxyphenyl)pyrimidin-5-yl]methyl}piperidin-3-amine
• IUPAC传统名: N-(4-fluorophenyl)-1-{[2-(4-methoxyphenyl)pyrimidin-5-yl]methyl}piperidin-3-amine
• 别名: N-(4-fluorophenyl)-1-{[2-(4-methoxyphenyl)-5-pyrimidinyl]methyl}-3-piperidinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4801251
• LogD (pH = 7.4): 3.2671182
• Log P: 4.0680537
• 摩尔折射率: 124.8497 cm^3
• 极化性: 43.55852 Å^3
• 极化表面积: 50.28 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: 4
• 质子供体: 1
• Log P: 4.31
• LOG S: -4.78
• 极化表面积: 50.28 Å^2
• 可自由旋转的化学键: 5