5-[2-(3-methoxypropyl)piperidine-1-carbonyl]-4-methyl-2-(piperidin-1-yl)pyrimidine

• ChemBase编号: 714988
• 分子式: C20H32N4O2
• 平均质量: 360.49368
• 单一同位素质量: 360.25252628
• SMILES: C(=O)(c1c(nc(nc1)N1CCCCC1)C)N1C(CCCOC)CCCC1
• Canonical SMILES: COCCCC1CCCCN1C(=O)c1cnc(nc1C)N1CCCCC1
• InChI: InChI=1S/C20H32N4O2/c1-16-18(15-21-20(22-16)23-11-5-3-6-12-23)19(25)24-13-7-4-9-17(24)10-8-14-26-2/h15,17H,3-14H2,1-2H3
• InChIKey: USQDXFGITAZNHG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[2-(3-methoxypropyl)piperidine-1-carbonyl]-4-methyl-2-(piperidin-1-yl)pyrimidine
• IUPAC传统名: 5-[2-(3-methoxypropyl)piperidine-1-carbonyl]-4-methyl-2-(piperidin-1-yl)pyrimidine
• 别名: 5-{[2-(3-methoxypropyl)-1-piperidinyl]carbonyl}-4-methyl-2-(1-piperidinyl)pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.5559485
• LogD (pH = 7.4): 2.5567636
• Log P: 2.5567741
• 摩尔折射率: 105.0679 cm^3
• 极化性: 39.302135 Å^3
• 极化表面积: 58.56 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: 0
• Log P: 2.65
• LOG S: -4.09
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 6