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

• ChemBase编号: 466731
• 分子式: C19H25FN4O
• 平均质量: 344.4264032
• 单一同位素质量: 344.20123966
• SMILES: c1(ncc(CN2CCC(Oc3cc(F)ccc3)CC2)cn1)NCCC
• Canonical SMILES: CCCNc1ncc(cn1)CN1CCC(CC1)Oc1cccc(c1)F
• InChI: InChI=1S/C19H25FN4O/c1-2-8-21-19-22-12-15(13-23-19)14-24-9-6-17(7-10-24)25-18-5-3-4-16(20)11-18/h3-5,11-13,17H,2,6-10,14H2,1H3,(H,21,22,23)
• InChIKey: NCKPKMPCMQFBHO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.871959
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.91420066
• LogD (pH = 7.4): 2.5118616
• Log P: 2.8169398
• 摩尔折射率: 98.878 cm^3
• 极化性: 36.973686 Å^3
• 极化表面积: 50.28 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.11
• LOG S: -3.36
• 极化表面积: 50.28 Å^2
• 可自由旋转的化学键: 7