N-[2-(4-chlorophenyl)ethyl]-1-(6-methyl-2-propylpyrimidin-4-yl)piperidin-4-amine

• ChemBase编号: 675455
• 分子式: C21H29ClN4
• 平均质量: 372.93476
• 单一同位素质量: 372.20807463
• SMILES: c1(nc(nc(c1)C)CCC)N1CCC(CC1)NCCc1ccc(Cl)cc1
• Canonical SMILES: CCCc1nc(cc(n1)C)N1CCC(CC1)NCCc1ccc(cc1)Cl
• InChI: InChI=1S/C21H29ClN4/c1-3-4-20-24-16(2)15-21(25-20)26-13-10-19(11-14-26)23-12-9-17-5-7-18(22)8-6-17/h5-8,15,19,23H,3-4,9-14H2,1-2H3
• InChIKey: VFDCXKDMVZUPLN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-chlorophenyl)ethyl]-1-(6-methyl-2-propylpyrimidin-4-yl)piperidin-4-amine
• IUPAC传统名: N-[2-(4-chlorophenyl)ethyl]-1-(6-methyl-2-propylpyrimidin-4-yl)piperidin-4-amine
• 别名: N-[2-(4-chlorophenyl)ethyl]-1-(6-methyl-2-propylpyrimidin-4-yl)piperidin-4-amine

理论计算性质

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.28
• LOG S: -4.57
• 极化表面积: 41.05 Å^2
• 可自由旋转的化学键: 7

JChem

• 质子供体: 1
• LogD (pH = 5.5): 0.2176365
• LogD (pH = 7.4): 2.1097963
• Log P: 4.843975
• 摩尔折射率: 110.237 cm^3
• 极化性: 41.950535 Å^3
• 极化表面积: 41.05 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• 质子受体: 4