4-{4-[(4-cyclobutanecarbonyl-1,4-diazepan-1-yl)methyl]phenyl}-2-methylbutan-2-ol

• ChemBase编号: 769771
• 分子式: C22H34N2O2
• 平均质量: 358.51756
• 单一同位素质量: 358.26202834
• SMILES: C(=O)(N1CCN(Cc2ccc(CCC(O)(C)C)cc2)CCC1)C1CCC1
• Canonical SMILES: O=C(C1CCC1)N1CCCN(CC1)Cc1ccc(cc1)CCC(O)(C)C
• InChI: InChI=1S/C22H34N2O2/c1-22(2,26)12-11-18-7-9-19(10-8-18)17-23-13-4-14-24(16-15-23)21(25)20-5-3-6-20/h7-10,20,26H,3-6,11-17H2,1-2H3
• InChIKey: ZWDBERGEIMVJLA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[(4-cyclobutanecarbonyl-1,4-diazepan-1-yl)methyl]phenyl}-2-methylbutan-2-ol
• IUPAC传统名: 4-{4-[(4-cyclobutanecarbonyl-1,4-diazepan-1-yl)methyl]phenyl}-2-methylbutan-2-ol
• 别名: 4-(4-{[4-(cyclobutylcarbonyl)-1,4-diazepan-1-yl]methyl}phenyl)-2-methyl-2-butanol

理论计算性质

JChem

• Acid pKa: 15.385124
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.4946101
• LogD (pH = 7.4): 2.2555916
• Log P: 2.936013
• 摩尔折射率: 107.0165 cm^3
• 极化性: 41.61551 Å^3
• 极化表面积: 43.78 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: 3
• 质子供体: 1
• Log P: 2.78
• LOG S: -4.19
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 6