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

• ChemBase编号: 756862
• 分子式: C22H36N4
• 平均质量: 356.54804
• 单一同位素质量: 356.29399717
• SMILES: c1(ncc(CN2CCC(C3CCN(CC3)C)CC2)cn1)C1CCCCC1
• Canonical SMILES: CN1CCC(CC1)C1CCN(CC1)Cc1cnc(nc1)C1CCCCC1
• InChI: InChI=1S/C22H36N4/c1-25-11-7-19(8-12-25)20-9-13-26(14-10-20)17-18-15-23-22(24-16-18)21-5-3-2-4-6-21/h15-16,19-21H,2-14,17H2,1H3
• InChIKey: GWAZFTWAMBVUEC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclohexyl-5-{[4-(1-methylpiperidin-4-yl)piperidin-1-yl]methyl}pyrimidine
• IUPAC传统名: 2-cyclohexyl-5-{[4-(1-methylpiperidin-4-yl)piperidin-1-yl]methyl}pyrimidine
• 别名: 1-[(2-cyclohexyl-5-pyrimidinyl)methyl]-1'-methyl-4,4'-bipiperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.4183924
• LogD (pH = 7.4): 0.92393464
• Log P: 3.5325856
• 摩尔折射率: 109.4567 cm^3
• 极化性: 42.496002 Å^3
• 极化表面积: 32.26 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: 3.04
• LOG S: -3.39
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 4