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

• ChemBase编号: 529210
• 分子式: C19H23N3O2
• 平均质量: 325.40482
• 单一同位素质量: 325.17902699
• SMILES: c1(C(=O)N2CC(CCc3c(C)cccc3)CCC2)c(=O)[nH]cnc1
• Canonical SMILES: Cc1ccccc1CCC1CCCN(C1)C(=O)c1cnc[nH]c1=O
• InChI: InChI=1S/C19H23N3O2/c1-14-5-2-3-7-16(14)9-8-15-6-4-10-22(12-15)19(24)17-11-20-13-21-18(17)23/h2-3,5,7,11,13,15H,4,6,8-10,12H2,1H3,(H,20,21,23)
• InChIKey: IAJFDRYZJHLIEU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{3-[2-(2-methylphenyl)ethyl]piperidine-1-carbonyl}-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 5-{3-[2-(2-methylphenyl)ethyl]piperidine-1-carbonyl}-3H-pyrimidin-4-one
• 别名: 5-({3-[2-(2-methylphenyl)ethyl]-1-piperidinyl}carbonyl)-4(3H)-pyrimidinone

理论计算性质

JChem

• Acid pKa: 9.153499
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4214787
• LogD (pH = 7.4): 2.41485
• Log P: 2.4215715
• 摩尔折射率: 93.5009 cm^3
• 极化性: 35.560165 Å^3
• 极化表面积: 61.77 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: 1
• Log P: 1.66
• LOG S: -2.99
• 极化表面积: 66.06 Å^2
• 可自由旋转的化学键: 4