N-[3-(4-chlorophenyl)propyl]-1-(5-ethyl-2-methylpyrimidin-4-yl)piperidin-4-amine

• ChemBase编号: 843719
• 分子式: C21H29ClN4
• 平均质量: 372.93476
• 单一同位素质量: 372.20807463
• SMILES: c1(nc(ncc1CC)C)N1CCC(CC1)NCCCc1ccc(Cl)cc1
• Canonical SMILES: CCc1cnc(nc1N1CCC(CC1)NCCCc1ccc(cc1)Cl)C
• InChI: InChI=1S/C21H29ClN4/c1-3-18-15-24-16(2)25-21(18)26-13-10-20(11-14-26)23-12-4-5-17-6-8-19(22)9-7-17/h6-9,15,20,23H,3-5,10-14H2,1-2H3
• InChIKey: KISLIQZLJLMJGP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(4-chlorophenyl)propyl]-1-(5-ethyl-2-methylpyrimidin-4-yl)piperidin-4-amine
• IUPAC传统名: N-[3-(4-chlorophenyl)propyl]-1-(5-ethyl-2-methylpyrimidin-4-yl)piperidin-4-amine
• 别名: N-[3-(4-chlorophenyl)propyl]-1-(5-ethyl-2-methylpyrimidin-4-yl)piperidin-4-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.911212
• LogD (pH = 7.4): 2.1344893
• Log P: 4.9143233
• 摩尔折射率: 110.6608 cm^3
• 极化性: 41.9523 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

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.79
• LOG S: -4.15
• 极化表面积: 41.05 Å^2
• 可自由旋转的化学键: 7