1-[(3-hydroxy-2-oxo-1-{[4-(propan-2-yl)phenyl]methyl}piperidin-3-yl)methyl]-1,4-diazepan-5-one

• ChemBase编号: 544352
• 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)(CN1CCC(=O)NCC1)O
• Canonical SMILES: O=C1NCCN(CC1)CC1(O)CCCN(C1=O)Cc1ccc(cc1)C(C)C
• InChI: InChI=1S/C21H31N3O3/c1-16(2)18-6-4-17(5-7-18)14-24-11-3-9-21(27,20(24)26)15-23-12-8-19(25)22-10-13-23/h4-7,16,27H,3,8-15H2,1-2H3,(H,22,25)
• InChIKey: YGRXURJAXZMKBB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-hydroxy-2-oxo-1-{[4-(propan-2-yl)phenyl]methyl}piperidin-3-yl)methyl]-1,4-diazepan-5-one
• IUPAC传统名: 1-({3-hydroxy-1-[(4-isopropylphenyl)methyl]-2-oxopiperidin-3-yl}methyl)-1,4-diazepan-5-one
• 别名: 1-{[3-hydroxy-1-(4-isopropylbenzyl)-2-oxopiperidin-3-yl]methyl}-1,4-diazepan-5-one

理论计算性质

JChem

• Acid pKa: 12.436002
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.7641792
• LogD (pH = 7.4): -0.051086817
• Log P: 1.2418588
• 摩尔折射率: 105.5689 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: 0.9
• LOG S: -2.69
• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 5