2-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)-N-methyl-N-{[1-(piperidin-1-yl)cyclohexyl]methyl}acetamide

• ChemBase编号: 757375
• 分子式: C19H30N4O3
• 平均质量: 362.4665
• 单一同位素质量: 362.23179084
• SMILES: [nH]1c(=O)c(c[nH]c1=O)CC(=O)N(CC1(N2CCCCC2)CCCCC1)C
• Canonical SMILES: O=C(N(CC1(CCCCC1)N1CCCCC1)C)Cc1c[nH]c(=O)[nH]c1=O
• InChI: InChI=1S/C19H30N4O3/c1-22(16(24)12-15-13-20-18(26)21-17(15)25)14-19(8-4-2-5-9-19)23-10-6-3-7-11-23/h13H,2-12,14H2,1H3,(H2,20,21,25,26)
• InChIKey: ASOXIXAISKDPMJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)-N-methyl-N-{[1-(piperidin-1-yl)cyclohexyl]methyl}acetamide
• IUPAC传统名: 2-(2,4-dioxo-1,3-dihydropyrimidin-5-yl)-N-methyl-N-{[1-(piperidin-1-yl)cyclohexyl]methyl}acetamide
• 别名: 2-(2,4-dioxo-1,2,3,4-tetrahydro-5-pyrimidinyl)-N-methyl-N-{[1-(1-piperidinyl)cyclohexyl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 10.063999
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.5448742
• LogD (pH = 7.4): -1.5055063
• Log P: 0.18871573
• 摩尔折射率: 99.2733 cm^3
• 极化性: 38.473663 Å^3
• 极化表面积: 81.75 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: 2
• Log P: 2.01
• LOG S: -3.56
• 极化表面积: 89.27 Å^2
• 可自由旋转的化学键: 5