2-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-N-methyl-N-{[1-(piperidin-1-yl)cyclohexyl]methyl}acetamide

• ChemBase编号: 446347
• 分子式: C19H30N4O3
• 平均质量: 362.4665
• 单一同位素质量: 362.23179084
• SMILES: c1(=O)[nH]c(=O)ccn1CC(=O)N(CC1(N2CCCCC2)CCCCC1)C
• Canonical SMILES: O=C(N(CC1(CCCCC1)N1CCCCC1)C)Cn1ccc(=O)[nH]c1=O
• InChI: InChI=1S/C19H30N4O3/c1-21(17(25)14-22-13-8-16(24)20-18(22)26)15-19(9-4-2-5-10-19)23-11-6-3-7-12-23/h8,13H,2-7,9-12,14-15H2,1H3,(H,20,24,26)
• InChIKey: NJTJVQNWTBZZFB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-N-methyl-N-{[1-(piperidin-1-yl)cyclohexyl]methyl}acetamide
• IUPAC传统名: 2-(2,4-dioxo-3H-pyrimidin-1-yl)-N-methyl-N-{[1-(piperidin-1-yl)cyclohexyl]methyl}acetamide
• 别名: 2-(2,4-dioxo-3,4-dihydro-1(2H)-pyrimidinyl)-N-methyl-N-{[1-(1-piperidinyl)cyclohexyl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 9.4567
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.3538325
• LogD (pH = 7.4): -1.2610735
• Log P: 0.44321322
• 摩尔折射率: 99.6311 cm^3
• 极化性: 38.473663 Å^3
• 极化表面积: 72.96 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: 4
• 质子供体: 1
• Log P: 1.26
• LOG S: -2.92
• 极化表面积: 78.41 Å^2
• 可自由旋转的化学键: 5