1-({[1-(2-methyl-6-propylpyrimidin-4-yl)piperidin-4-yl]amino}methyl)cyclohexan-1-ol

• ChemBase编号: 669541
• 分子式: C20H34N4O
• 平均质量: 346.51016
• 单一同位素质量: 346.27326173
• SMILES: c1(nc(nc(c1)CCC)C)N1CCC(NCC2(O)CCCCC2)CC1
• Canonical SMILES: CCCc1cc(nc(n1)C)N1CCC(CC1)NCC1(O)CCCCC1
• InChI: InChI=1S/C20H34N4O/c1-3-7-18-14-19(23-16(2)22-18)24-12-8-17(9-13-24)21-15-20(25)10-5-4-6-11-20/h14,17,21,25H,3-13,15H2,1-2H3
• InChIKey: HEHWHMNEASSZNP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({[1-(2-methyl-6-propylpyrimidin-4-yl)piperidin-4-yl]amino}methyl)cyclohexan-1-ol
• IUPAC传统名: 1-({[1-(2-methyl-6-propylpyrimidin-4-yl)piperidin-4-yl]amino}methyl)cyclohexan-1-ol
• 别名: 1-({[1-(2-methyl-6-propylpyrimidin-4-yl)piperidin-4-yl]amino}methyl)cyclohexanol

理论计算性质

JChem

• Acid pKa: 14.42183
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.5239859
• LogD (pH = 7.4): 0.30708185
• Log P: 3.0893595
• 摩尔折射率: 103.2607 cm^3
• 极化性: 39.672356 Å^3
• 极化表面积: 61.28 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.73
• LOG S: -3.05
• 极化表面积: 61.28 Å^2
• 可自由旋转的化学键: 6