4-[4-(2-methylphenoxy)piperidin-1-yl]-6-(piperidin-3-yl)pyrimidine

• ChemBase编号: 594719
• 分子式: C21H28N4O
• 平均质量: 352.47322
• 单一同位素质量: 352.22631154
• SMILES: c1(cc(ncn1)C1CNCCC1)N1CCC(Oc2c(C)cccc2)CC1
• Canonical SMILES: Cc1ccccc1OC1CCN(CC1)c1ncnc(c1)C1CCCNC1
• InChI: InChI=1S/C21H28N4O/c1-16-5-2-3-7-20(16)26-18-8-11-25(12-9-18)21-13-19(23-15-24-21)17-6-4-10-22-14-17/h2-3,5,7,13,15,17-18,22H,4,6,8-12,14H2,1H3
• InChIKey: NPKZNLCHBPEYBG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(2-methylphenoxy)piperidin-1-yl]-6-(piperidin-3-yl)pyrimidine
• IUPAC传统名: 4-[4-(2-methylphenoxy)piperidin-1-yl]-6-(piperidin-3-yl)pyrimidine
• 别名: 4-[4-(2-methylphenoxy)piperidin-1-yl]-6-piperidin-3-ylpyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.10354181
• LogD (pH = 7.4): 1.0819929
• Log P: 3.3087249
• 摩尔折射率: 105.3589 cm^3
• 极化性: 40.1196 Å^3
• 极化表面积: 50.28 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.07
• LOG S: -3.38
• 极化表面积: 50.28 Å^2
• 可自由旋转的化学键: 4