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

• ChemBase编号: 576937
• 分子式: C20H28N4O
• 平均质量: 340.46252
• 单一同位素质量: 340.22631154
• SMILES: c1(ncc(CN2CCC(Oc3cc(ccc3)C)CC2)cn1)NCCC
• Canonical SMILES: CCCNc1ncc(cn1)CN1CCC(CC1)Oc1cccc(c1)C
• InChI: InChI=1S/C20H28N4O/c1-3-9-21-20-22-13-17(14-23-20)15-24-10-7-18(8-11-24)25-19-6-4-5-16(2)12-19/h4-6,12-14,18H,3,7-11,15H2,1-2H3,(H,21,22,23)
• InChIKey: ADNPJJQICHWKSU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[4-(3-methylphenoxy)piperidin-1-yl]methyl}-N-propylpyrimidin-2-amine
• IUPAC传统名: 5-{[4-(3-methylphenoxy)piperidin-1-yl]methyl}-N-propylpyrimidin-2-amine
• 别名: 5-{[4-(3-methylphenoxy)-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): 1.2057742
• LogD (pH = 7.4): 2.8391137
• Log P: 3.1876593
• 摩尔折射率: 103.7028 cm^3
• 极化性: 39.08893 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: 3.46
• LOG S: -3.63
• 极化表面积: 50.28 Å^2
• 可自由旋转的化学键: 7