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

• ChemBase编号: 347996
• 分子式: C21H32N2O2
• 平均质量: 344.49098
• 单一同位素质量: 344.24637827
• SMILES: C(=O)(N1CCN(Cc2ccc(CCC(O)(C)C)cc2)CCC1)C1CC1
• Canonical SMILES: O=C(C1CC1)N1CCCN(CC1)Cc1ccc(cc1)CCC(O)(C)C
• InChI: InChI=1S/C21H32N2O2/c1-21(2,25)11-10-17-4-6-18(7-5-17)16-22-12-3-13-23(15-14-22)20(24)19-8-9-19/h4-7,19,25H,3,8-16H2,1-2H3
• InChIKey: SXWNQEJWVRNDNN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[(4-cyclopropanecarbonyl-1,4-diazepan-1-yl)methyl]phenyl}-2-methylbutan-2-ol
• IUPAC传统名: 4-{4-[(4-cyclopropanecarbonyl-1,4-diazepan-1-yl)methyl]phenyl}-2-methylbutan-2-ol
• 别名: 4-(4-{[4-(cyclopropylcarbonyl)-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): 0.0500415
• LogD (pH = 7.4): 1.8110229
• Log P: 2.4914443
• 摩尔折射率: 102.4155 cm^3
• 极化性: 39.77171 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: 2.21
• LOG S: -3.6
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 6