6-methyl-5-({3-[2-(2-methylphenyl)ethyl]piperidin-1-yl}methyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 733966
• 分子式: C20H27N3O2
• 平均质量: 341.44728
• 单一同位素质量: 341.21032712
• SMILES: c1(c(=O)[nH]c(=O)[nH]c1C)CN1CC(CCc2c(C)cccc2)CCC1
• Canonical SMILES: Cc1ccccc1CCC1CCCN(C1)Cc1c(C)[nH]c(=O)[nH]c1=O
• InChI: InChI=1S/C20H27N3O2/c1-14-6-3-4-8-17(14)10-9-16-7-5-11-23(12-16)13-18-15(2)21-20(25)22-19(18)24/h3-4,6,8,16H,5,7,9-13H2,1-2H3,(H2,21,22,24,25)
• InChIKey: KYGFWNPDINBKML-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-5-({3-[2-(2-methylphenyl)ethyl]piperidin-1-yl}methyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 6-methyl-5-({3-[2-(2-methylphenyl)ethyl]piperidin-1-yl}methyl)-1,3-dihydropyrimidine-2,4-dione
• 别名: 6-methyl-5-({3-[2-(2-methylphenyl)ethyl]-1-piperidinyl}methyl)-2,4(1H,3H)-pyrimidinedione

理论计算性质

JChem

• Acid pKa: 10.060303
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.41366056
• LogD (pH = 7.4): 0.99298143
• Log P: 2.5003998
• 摩尔折射率: 100.5988 cm^3
• 极化性: 38.200478 Å^3
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 4.49
• LOG S: -5.52
• 极化表面积: 68.96 Å^2
• 可自由旋转的化学键: 5