5-{[3-(2-methylphenoxymethyl)piperidin-1-yl]methyl}pyrimidin-2-amine

• ChemBase编号: 828823
• 分子式: C18H24N4O
• 平均质量: 312.40936
• 单一同位素质量: 312.19501141
• SMILES: c1(ncc(CN2CC(COc3c(C)cccc3)CCC2)cn1)N
• Canonical SMILES: Nc1ncc(cn1)CN1CCCC(C1)COc1ccccc1C
• InChI: InChI=1S/C18H24N4O/c1-14-5-2-3-7-17(14)23-13-15-6-4-8-22(11-15)12-16-9-20-18(19)21-10-16/h2-3,5,7,9-10,15H,4,6,8,11-13H2,1H3,(H2,19,20,21)
• InChIKey: BTRUGRTWZBKQQI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[3-(2-methylphenoxymethyl)piperidin-1-yl]methyl}pyrimidin-2-amine
• IUPAC传统名: 5-{[3-(2-methylphenoxymethyl)piperidin-1-yl]methyl}pyrimidin-2-amine
• 别名: 5-({3-[(2-methylphenoxy)methyl]piperidin-1-yl}methyl)pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 16.580513
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.1278249
• LogD (pH = 7.4): 1.8797245
• Log P: 2.5087824
• 摩尔折射率: 93.656 cm^3
• 极化性: 35.403027 Å^3
• 极化表面积: 64.27 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: 4
• 质子供体: 1
• Log P: 2.56
• LOG S: -2.66
• 极化表面积: 64.27 Å^2
• 可自由旋转的化学键: 5