4-cyclopropyl-6-[4-(2-methoxyphenyl)piperidin-1-yl]pyrimidine

• ChemBase编号: 717835
• 分子式: C19H23N3O
• 平均质量: 309.40542
• 单一同位素质量: 309.18411237
• SMILES: c1(cc(C2CC2)ncn1)N1CCC(c2c(OC)cccc2)CC1
• Canonical SMILES: COc1ccccc1C1CCN(CC1)c1ncnc(c1)C1CC1
• InChI: InChI=1S/C19H23N3O/c1-23-18-5-3-2-4-16(18)14-8-10-22(11-9-14)19-12-17(15-6-7-15)20-13-21-19/h2-5,12-15H,6-11H2,1H3
• InChIKey: OXMOMKXQJNJDJS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.455886
• LogD (pH = 7.4): 3.7709048
• Log P: 3.7769213
• 摩尔折射率: 92.7039 cm^3
• 极化性: 34.90584 Å^3
• 极化表面积: 38.25 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: 3
• 质子供体: 0
• Log P: 3.67
• LOG S: -5.33
• 极化表面积: 38.25 Å^2
• 可自由旋转的化学键: 4