2-(methoxymethyl)-5-{[4-(piperidine-1-carbonyl)piperidin-1-yl]methyl}pyrimidine

• ChemBase编号: 747253
• 分子式: C18H28N4O2
• 平均质量: 332.44052
• 单一同位素质量: 332.22122616
• SMILES: C(=O)(N1CCCCC1)C1CCN(Cc2cnc(nc2)COC)CC1
• Canonical SMILES: COCc1ncc(cn1)CN1CCC(CC1)C(=O)N1CCCCC1
• InChI: InChI=1S/C18H28N4O2/c1-24-14-17-19-11-15(12-20-17)13-21-9-5-16(6-10-21)18(23)22-7-3-2-4-8-22/h11-12,16H,2-10,13-14H2,1H3
• InChIKey: TWAAVXDHCREWMP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(methoxymethyl)-5-{[4-(piperidine-1-carbonyl)piperidin-1-yl]methyl}pyrimidine
• IUPAC传统名: 2-(methoxymethyl)-5-{[4-(piperidine-1-carbonyl)piperidin-1-yl]methyl}pyrimidine
• 别名: 2-(methoxymethyl)-5-{[4-(1-piperidinylcarbonyl)-1-piperidinyl]methyl}pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.2939345
• LogD (pH = 7.4): 0.382164
• Log P: 0.78970873
• 摩尔折射率: 94.4823 cm^3
• 极化性: 36.28823 Å^3
• 极化表面积: 58.56 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: 5
• 质子供体: 0
• Log P: 0.33
• LOG S: -3.22
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 5