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

• ChemBase编号: 474070
• 分子式: C21H29FN4
• 平均质量: 356.4801632
• 单一同位素质量: 356.23762517
• SMILES: c1(ncc(CN2CC(CCc3ccc(F)cc3)CCC2)cn1)NCCC
• Canonical SMILES: CCCNc1ncc(cn1)CN1CCCC(C1)CCc1ccc(cc1)F
• InChI: InChI=1S/C21H29FN4/c1-2-11-23-21-24-13-19(14-25-21)16-26-12-3-4-18(15-26)6-5-17-7-9-20(22)10-8-17/h7-10,13-14,18H,2-6,11-12,15-16H2,1H3,(H,23,24,25)
• InChIKey: RVCUNLGSWYFSAO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-({3-[2-(4-fluorophenyl)ethyl]piperidin-1-yl}methyl)-N-propylpyrimidin-2-amine
• IUPAC传统名: 5-({3-[2-(4-fluorophenyl)ethyl]piperidin-1-yl}methyl)-N-propylpyrimidin-2-amine
• 别名: 5-({3-[2-(4-fluorophenyl)ethyl]-1-piperidinyl}methyl)-N-propyl-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 15.871959
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5362693
• LogD (pH = 7.4): 3.28929
• Log P: 4.403009
• 摩尔折射率: 106.8044 cm^3
• 极化性: 39.8962 Å^3
• 极化表面积: 41.05 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.34
• LOG S: -4.5
• 极化表面积: 41.05 Å^2
• 可自由旋转的化学键: 8