N-[(2-cyclohexylpyrimidin-5-yl)methyl]-N-(3-methoxypropyl)-1-methylpiperidin-4-amine

• ChemBase编号: 390241
• 分子式: C21H36N4O
• 平均质量: 360.53674
• 单一同位素质量: 360.28891179
• SMILES: c1(ncc(CN(C2CCN(CC2)C)CCCOC)cn1)C1CCCCC1
• Canonical SMILES: COCCCN(C1CCN(CC1)C)Cc1cnc(nc1)C1CCCCC1
• InChI: InChI=1S/C21H36N4O/c1-24-12-9-20(10-13-24)25(11-6-14-26-2)17-18-15-22-21(23-16-18)19-7-4-3-5-8-19/h15-16,19-20H,3-14,17H2,1-2H3
• InChIKey: ZSOXHYBUSFPYLP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-cyclohexylpyrimidin-5-yl)methyl]-N-(3-methoxypropyl)-1-methylpiperidin-4-amine
• IUPAC传统名: N-[(2-cyclohexylpyrimidin-5-yl)methyl]-N-(3-methoxypropyl)-1-methylpiperidin-4-amine
• 别名: N-[(2-cyclohexyl-5-pyrimidinyl)methyl]-N-(3-methoxypropyl)-1-methyl-4-piperidinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.3775406
• LogD (pH = 7.4): 0.32502577
• Log P: 2.450771
• 摩尔折射率: 108.4516 cm^3
• 极化性: 42.059376 Å^3
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.59
• LOG S: -3.03
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 8