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

• ChemBase编号: 396705
• 分子式: C21H32N2O3
• 平均质量: 360.49038
• 单一同位素质量: 360.24129289
• SMILES: C1(C(=O)N(Cc2ccc(cc2)C(C)C)CCC1)(CN1CCCOCC1)O
• Canonical SMILES: CC(c1ccc(cc1)CN1CCCC(C1=O)(O)CN1CCOCCC1)C
• InChI: InChI=1S/C21H32N2O3/c1-17(2)19-7-5-18(6-8-19)15-23-11-3-9-21(25,20(23)24)16-22-10-4-13-26-14-12-22/h5-8,17,25H,3-4,9-16H2,1-2H3
• InChIKey: JOBWHERNQSQOHX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.442438
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.9095789
• LogD (pH = 7.4): 0.7925567
• Log P: 2.1231136
• 摩尔折射率: 103.9749 cm^3
• 极化性: 40.458233 Å^3
• 极化表面积: 53.01 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: 1
• Log P: 2.91
• LOG S: -2.5
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 4