1-{6-[4-(1-butyl-1H-imidazol-2-yl)piperidin-1-yl]pyrimidin-4-yl}piperidin-4-ol

• ChemBase编号: 404447
• 分子式: C21H32N6O
• 平均质量: 384.51838
• 单一同位素质量: 384.26375967
• SMILES: c1(n(ccn1)CCCC)C1CCN(c2cc(N3CCC(CC3)O)ncn2)CC1
• Canonical SMILES: CCCCn1ccnc1C1CCN(CC1)c1ncnc(c1)N1CCC(CC1)O
• InChI: InChI=1S/C21H32N6O/c1-2-3-9-27-14-8-22-21(27)17-4-10-25(11-5-17)19-15-20(24-16-23-19)26-12-6-18(28)7-13-26/h8,14-18,28H,2-7,9-13H2,1H3
• InChIKey: NOJNTZVFZCTZCH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{6-[4-(1-butyl-1H-imidazol-2-yl)piperidin-1-yl]pyrimidin-4-yl}piperidin-4-ol
• IUPAC传统名: 1-{6-[4-(1-butylimidazol-2-yl)piperidin-1-yl]pyrimidin-4-yl}piperidin-4-ol
• 别名: 1-{6-[4-(1-butyl-1H-imidazol-2-yl)piperidin-1-yl]pyrimidin-4-yl}piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 15.177715
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.31651324
• LogD (pH = 7.4): 2.3371055
• Log P: 2.5946698
• 摩尔折射率: 113.8928 cm^3
• 极化性: 42.00706 Å^3
• 极化表面积: 70.31 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: 1
• Log P: 1.88
• LOG S: -3.61
• 极化表面积: 70.31 Å^2
• 可自由旋转的化学键: 6