1-(cyclohexylmethyl)-N-[2-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)ethyl]-6-oxopiperidine-3-carboxamide

• ChemBase编号: 658366
• 分子式: C19H28N4O4
• 平均质量: 376.45002
• 单一同位素质量: 376.2110554
• SMILES: [nH]1c(=O)c(c[nH]c1=O)CCNC(=O)C1CN(C(=O)CC1)CC1CCCCC1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)CC1CCCCC1)NCCc1c[nH]c(=O)[nH]c1=O
• InChI: InChI=1S/C19H28N4O4/c24-16-7-6-15(12-23(16)11-13-4-2-1-3-5-13)17(25)20-9-8-14-10-21-19(27)22-18(14)26/h10,13,15H,1-9,11-12H2,(H,20,25)(H2,21,22,26,27)
• InChIKey: RRBPJOKWJYHXCG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclohexylmethyl)-N-[2-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)ethyl]-6-oxopiperidine-3-carboxamide
• IUPAC传统名: 1-(cyclohexylmethyl)-N-[2-(2,4-dioxo-1,3-dihydropyrimidin-5-yl)ethyl]-6-oxopiperidine-3-carboxamide
• 别名: 1-(cyclohexylmethyl)-N-[2-(2,4-dioxo-1,2,3,4-tetrahydro-5-pyrimidinyl)ethyl]-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 10.012743
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.06501727
• LogD (pH = 7.4): 0.063984744
• Log P: 0.06503073
• 摩尔折射率: 98.9002 cm^3
• 极化性: 38.20779 Å^3
• 极化表面积: 107.61 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 0.94
• LOG S: -2.75
• 极化表面积: 115.13 Å^2
• 可自由旋转的化学键: 6