4-[(3-hydroxy-2-oxo-1-{[4-(propan-2-yl)phenyl]methyl}piperidin-3-yl)methyl]-1,4-diazepan-2-one

• ChemBase编号: 469703
• 分子式: C21H31N3O3
• 平均质量: 373.48914
• 单一同位素质量: 373.23654187
• SMILES: C1(C(=O)N(Cc2ccc(cc2)C(C)C)CCC1)(CN1CC(=O)NCCC1)O
• Canonical SMILES: O=C1NCCCN(C1)CC1(O)CCCN(C1=O)Cc1ccc(cc1)C(C)C
• InChI: InChI=1S/C21H31N3O3/c1-16(2)18-7-5-17(6-8-18)13-24-12-3-9-21(27,20(24)26)15-23-11-4-10-22-19(25)14-23/h5-8,16,27H,3-4,9-15H2,1-2H3,(H,22,25)
• InChIKey: QITOHKGERQQTKY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3-hydroxy-2-oxo-1-{[4-(propan-2-yl)phenyl]methyl}piperidin-3-yl)methyl]-1,4-diazepan-2-one
• IUPAC传统名: 4-({3-hydroxy-1-[(4-isopropylphenyl)methyl]-2-oxopiperidin-3-yl}methyl)-1,4-diazepan-2-one
• 别名: 4-{[3-hydroxy-1-(4-isopropylbenzyl)-2-oxopiperidin-3-yl]methyl}-1,4-diazepan-2-one

理论计算性质

JChem

• Acid pKa: 12.432466
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.99137884
• LogD (pH = 7.4): 0.6717307
• Log P: 1.0648057
• 摩尔折射率: 105.7349 cm^3
• 极化性: 40.978382 Å^3
• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.26
• LOG S: -3.0
• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 5