6-(2-{4-[(dimethylamino)methyl]phenyl}piperidine-1-carbonyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 582276
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: c1(C(=O)N2C(c3ccc(CN(C)C)cc3)CCCC2)cc(=O)[nH]c(=O)[nH]1
• Canonical SMILES: CN(Cc1ccc(cc1)C1CCCCN1C(=O)c1cc(=O)[nH]c(=O)[nH]1)C
• InChI: InChI=1S/C19H24N4O3/c1-22(2)12-13-6-8-14(9-7-13)16-5-3-4-10-23(16)18(25)15-11-17(24)21-19(26)20-15/h6-9,11,16H,3-5,10,12H2,1-2H3,(H2,20,21,24,26)
• InChIKey: JXMIJOCYEPORBH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(2-{4-[(dimethylamino)methyl]phenyl}piperidine-1-carbonyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 6-(2-{4-[(dimethylamino)methyl]phenyl}piperidine-1-carbonyl)-1,3-dihydropyrimidine-2,4-dione
• 别名: 6-[(2-{4-[(dimethylamino)methyl]phenyl}-1-piperidinyl)carbonyl]-2,4(1H,3H)-pyrimidinedione

理论计算性质

JChem

• Acid pKa: 9.169521
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.167038
• LogD (pH = 7.4): -0.5517542
• Log P: 0.33199397
• 摩尔折射率: 99.8577 cm^3
• 极化性: 37.728554 Å^3
• 极化表面积: 81.75 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: 4
• 质子供体: 2
• Log P: 0.78
• LOG S: -2.46
• 极化表面积: 89.27 Å^2
• 可自由旋转的化学键: 4