5-{3-[2-(2-methylphenyl)ethyl]piperidine-1-carbonyl}-4-propylpyrimidine

• ChemBase编号: 627402
• 分子式: C22H29N3O
• 平均质量: 351.48516
• 单一同位素质量: 351.23106256
• SMILES: C(=O)(N1CC(CCc2c(C)cccc2)CCC1)c1c(ncnc1)CCC
• Canonical SMILES: CCCc1ncncc1C(=O)N1CCCC(C1)CCc1ccccc1C
• InChI: InChI=1S/C22H29N3O/c1-3-7-21-20(14-23-16-24-21)22(26)25-13-6-9-18(15-25)11-12-19-10-5-4-8-17(19)2/h4-5,8,10,14,16,18H,3,6-7,9,11-13,15H2,1-2H3
• InChIKey: AEKDOWHXCDAVGQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{3-[2-(2-methylphenyl)ethyl]piperidine-1-carbonyl}-4-propylpyrimidine
• IUPAC传统名: 5-{3-[2-(2-methylphenyl)ethyl]piperidine-1-carbonyl}-4-propylpyrimidine
• 别名: 5-({3-[2-(2-methylphenyl)ethyl]-1-piperidinyl}carbonyl)-4-propylpyrimidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.3758883
• LogD (pH = 7.4): 4.375904
• Log P: 4.375904
• 摩尔折射率: 106.3653 cm^3
• 极化性: 40.271393 Å^3
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.88
• LOG S: -5.08
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 6