1-(4-benzyl-6-hydroxy-1,4-diazepan-1-yl)-2-(2,2,6,6-tetramethylpiperidin-4-yl)ethan-1-one

• ChemBase编号: 833998
• 分子式: C23H37N3O2
• 平均质量: 387.55878
• 单一同位素质量: 387.28857744
• SMILES: N1(C(=O)CC2CC(NC(C2)(C)C)(C)C)CC(CN(Cc2ccccc2)CC1)O
• Canonical SMILES: OC1CN(CCN(C1)C(=O)CC1CC(C)(C)NC(C1)(C)C)Cc1ccccc1
• InChI: InChI=1S/C23H37N3O2/c1-22(2)13-19(14-23(3,4)24-22)12-21(28)26-11-10-25(16-20(27)17-26)15-18-8-6-5-7-9-18/h5-9,19-20,24,27H,10-17H2,1-4H3
• InChIKey: PSTLMFPFYDLVHN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-benzyl-6-hydroxy-1,4-diazepan-1-yl)-2-(2,2,6,6-tetramethylpiperidin-4-yl)ethan-1-one
• IUPAC传统名: 1-(4-benzyl-6-hydroxy-1,4-diazepan-1-yl)-2-(2,2,6,6-tetramethylpiperidin-4-yl)ethanone
• 别名: 1-benzyl-4-[(2,2,6,6-tetramethyl-4-piperidinyl)acetyl]-1,4-diazepan-6-ol

理论计算性质

JChem

• Acid pKa: 14.496695
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.3755438
• LogD (pH = 7.4): -1.2454286
• Log P: 2.0448043
• 摩尔折射率: 114.0052 cm^3
• 极化性: 45.064205 Å^3
• 极化表面积: 55.81 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.11
• LOG S: -4.68
• 极化表面积: 55.81 Å^2
• 可自由旋转的化学键: 4