2-cyclohexyl-5-{[4-(pyridin-4-yl)piperidin-1-yl]methyl}pyrimidine

• ChemBase编号: 408224
• 分子式: C21H28N4
• 平均质量: 336.47382
• 单一同位素质量: 336.23139692
• SMILES: c1(ncc(CN2CCC(CC2)c2ccncc2)cn1)C1CCCCC1
• Canonical SMILES: C1CCC(CC1)c1ncc(cn1)CN1CCC(CC1)c1ccncc1
• InChI: InChI=1S/C21H28N4/c1-2-4-20(5-3-1)21-23-14-17(15-24-21)16-25-12-8-19(9-13-25)18-6-10-22-11-7-18/h6-7,10-11,14-15,19-20H,1-5,8-9,12-13,16H2
• InChIKey: BEQWGIIXTKKPDX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclohexyl-5-{[4-(pyridin-4-yl)piperidin-1-yl]methyl}pyrimidine
• IUPAC传统名: 2-cyclohexyl-5-{[4-(pyridin-4-yl)piperidin-1-yl]methyl}pyrimidine
• 别名: 2-cyclohexyl-5-{[4-(4-pyridinyl)-1-piperidinyl]methyl}pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.9286871
• LogD (pH = 7.4): 2.8115308
• Log P: 3.489242
• 摩尔折射率: 101.7203 cm^3
• 极化性: 39.258736 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: 2.14
• LOG S: -1.17
• 极化表面积: 41.91 Å^2
• 可自由旋转的化学键: 4