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

• ChemBase编号: 678436
• 分子式: C17H28N4O
• 平均质量: 304.43042
• 单一同位素质量: 304.22631154
• SMILES: c1(ncc(CN2C(COC)CCCC2)cn1)N1CCCCC1
• Canonical SMILES: COCC1CCCCN1Cc1cnc(nc1)N1CCCCC1
• InChI: InChI=1S/C17H28N4O/c1-22-14-16-7-3-6-10-21(16)13-15-11-18-17(19-12-15)20-8-4-2-5-9-20/h11-12,16H,2-10,13-14H2,1H3
• InChIKey: YIQCCWYVSMRUJL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[2-(methoxymethyl)piperidin-1-yl]methyl}-2-(piperidin-1-yl)pyrimidine
• IUPAC传统名: 5-{[2-(methoxymethyl)piperidin-1-yl]methyl}-2-(piperidin-1-yl)pyrimidine
• 别名: 5-{[2-(methoxymethyl)piperidin-1-yl]methyl}-2-piperidin-1-ylpyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.03356338
• LogD (pH = 7.4): 1.7966367
• Log P: 2.4914858
• 摩尔折射率: 90.6373 cm^3
• 极化性: 34.37465 Å^3
• 极化表面积: 41.49 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: 0
• Log P: 2.26
• LOG S: -2.34
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 5