4-methyl-5-[4-(piperidine-1-carbonyl)piperidine-1-carbonyl]pyrimidine

• ChemBase编号: 498968
• 分子式: C17H24N4O2
• 平均质量: 316.39806
• 单一同位素质量: 316.18992603
• SMILES: C(=O)(c1c(ncnc1)C)N1CCC(C(=O)N2CCCCC2)CC1
• Canonical SMILES: O=C(N1CCCCC1)C1CCN(CC1)C(=O)c1cncnc1C
• InChI: InChI=1S/C17H24N4O2/c1-13-15(11-18-12-19-13)17(23)21-9-5-14(6-10-21)16(22)20-7-3-2-4-8-20/h11-12,14H,2-10H2,1H3
• InChIKey: DYVBXOSTJDKQOB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-5-[4-(piperidine-1-carbonyl)piperidine-1-carbonyl]pyrimidine
• IUPAC传统名: 4-methyl-5-[4-(piperidine-1-carbonyl)piperidine-1-carbonyl]pyrimidine
• 别名: 4-methyl-5-{[4-(1-piperidinylcarbonyl)-1-piperidinyl]carbonyl}pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.042961344
• LogD (pH = 7.4): 0.042984057
• Log P: 0.042984344
• 摩尔折射率: 88.3251 cm^3
• 极化性: 33.174213 Å^3
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -0.11
• LOG S: -2.72
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 2