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

• ChemBase编号: 768841
• 分子式: C21H28N4
• 平均质量: 336.47382
• 单一同位素质量: 336.23139692
• SMILES: N1(C(c2ncccc2)CCCC1)Cc1cnc(nc1)C1CCCCC1
• Canonical SMILES: C1CCC(CC1)c1ncc(cn1)CN1CCCCC1c1ccccn1
• InChI: InChI=1S/C21H28N4/c1-2-8-18(9-3-1)21-23-14-17(15-24-21)16-25-13-7-5-11-20(25)19-10-4-6-12-22-19/h4,6,10,12,14-15,18,20H,1-3,5,7-9,11,13,16H2
• InChIKey: IQDZEXSOQQWCMF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.8460329
• LogD (pH = 7.4): 4.002477
• Log P: 4.083827
• 摩尔折射率: 100.9124 cm^3
• 极化性: 39.33652 Å^3
• 极化表面积: 41.91 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.49
• LOG S: -1.47
• 极化表面积: 41.91 Å^2
• 可自由旋转的化学键: 4