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

• ChemBase编号: 715873
• 分子式: C20H25N3O2
• 平均质量: 339.4314
• 单一同位素质量: 339.19467706
• SMILES: c1(c(=O)[nH]c(nc1)C)C(=O)N1CC(CCc2c(C)cccc2)CCC1
• Canonical SMILES: O=C(c1cnc([nH]c1=O)C)N1CCCC(C1)CCc1ccccc1C
• InChI: InChI=1S/C20H25N3O2/c1-14-6-3-4-8-17(14)10-9-16-7-5-11-23(13-16)20(25)18-12-21-15(2)22-19(18)24/h3-4,6,8,12,16H,5,7,9-11,13H2,1-2H3,(H,21,22,24)
• InChIKey: XTTRWOCKWKNECP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.010824
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4701478
• LogD (pH = 7.4): 2.4609697
• Log P: 2.4702704
• 摩尔折射率: 97.9914 cm^3
• 极化性: 37.401024 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: 2.27
• LOG S: -3.61
• 极化表面积: 66.06 Å^2
• 可自由旋转的化学键: 4