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

• ChemBase编号: 619129
• 分子式: C19H25N3O2
• 平均质量: 327.4207
• 单一同位素质量: 327.19467706
• SMILES: [nH]1c(=O)[nH]c(cc1=O)CN1CC(CCc2c(C)cccc2)CCC1
• Canonical SMILES: O=c1cc(CN2CCCC(C2)CCc2ccccc2C)[nH]c(=O)[nH]1
• InChI: InChI=1S/C19H25N3O2/c1-14-5-2-3-7-16(14)9-8-15-6-4-10-22(12-15)13-17-11-18(23)21-19(24)20-17/h2-3,5,7,11,15H,4,6,8-10,12-13H2,1H3,(H2,20,21,23,24)
• InChIKey: SNCQCCUGYSPXBT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.706798
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.13074338
• LogD (pH = 7.4): 1.9020619
• Log P: 2.6145287
• 摩尔折射率: 96.0107 cm^3
• 极化性: 36.358604 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: 3.9
• LOG S: -4.92
• 极化表面积: 68.96 Å^2
• 可自由旋转的化学键: 5