5-{[3-(3-methoxypropyl)piperidin-1-yl]methyl}-2-(pyridin-2-yl)pyrimidine

• ChemBase编号: 369934
• 分子式: C19H26N4O
• 平均质量: 326.43594
• 单一同位素质量: 326.21066147
• SMILES: c1(ncc(CN2CC(CCC2)CCCOC)cn1)c1ncccc1
• Canonical SMILES: COCCCC1CCCN(C1)Cc1cnc(nc1)c1ccccn1
• InChI: InChI=1S/C19H26N4O/c1-24-11-5-7-16-6-4-10-23(14-16)15-17-12-21-19(22-13-17)18-8-2-3-9-20-18/h2-3,8-9,12-13,16H,4-7,10-11,14-15H2,1H3
• InChIKey: QHSPRAFNDJSSQY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.37845448
• LogD (pH = 7.4): 1.3744177
• Log P: 2.6663818
• 摩尔折射率: 106.6427 cm^3
• 极化性: 37.842316 Å^3
• 极化表面积: 51.14 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.96
• LOG S: -2.25
• 极化表面积: 51.14 Å^2
• 可自由旋转的化学键: 7