4-[3-(4-methoxyphenoxymethyl)piperidin-1-yl]-5-methylpyrimidin-2-amine

• ChemBase编号: 836343
• 分子式: C18H24N4O2
• 平均质量: 328.40876
• 单一同位素质量: 328.18992603
• SMILES: c1(nc(ncc1C)N)N1CC(COc2ccc(cc2)OC)CCC1
• Canonical SMILES: COc1ccc(cc1)OCC1CCCN(C1)c1nc(N)ncc1C
• InChI: InChI=1S/C18H24N4O2/c1-13-10-20-18(19)21-17(13)22-9-3-4-14(11-22)12-24-16-7-5-15(23-2)6-8-16/h5-8,10,14H,3-4,9,11-12H2,1-2H3,(H2,19,20,21)
• InChIKey: BJGVSFHOLFWLJA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(4-methoxyphenoxymethyl)piperidin-1-yl]-5-methylpyrimidin-2-amine
• IUPAC传统名: 4-[3-(4-methoxyphenoxymethyl)piperidin-1-yl]-5-methylpyrimidin-2-amine
• 别名: 4-{3-[(4-methoxyphenoxy)methyl]piperidin-1-yl}-5-methylpyrimidin-2-amine

理论计算性质

JChem

• LogD (pH = 5.5): 1.8732648
• LogD (pH = 7.4): 2.9452107
• Log P: 3.1122158
• 摩尔折射率: 96.3186 cm^3
• 极化性: 35.68893 Å^3
• 极化表面积: 73.5 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 17.62431
• 质子受体: 6
• 质子供体: 1

Provided by Chembridge

• Log P: 3.23
• LOG S: -4.76
• 极化表面积: 73.5 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 1