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

• ChemBase编号: 539993
• 分子式: C22H34N2O2
• 平均质量: 358.51756
• 单一同位素质量: 358.26202834
• SMILES: C1(C(=O)N(Cc2ccc(cc2)C(C)C)CCC1)(CN1CCCCCC1)O
• Canonical SMILES: CC(c1ccc(cc1)CN1CCCC(C1=O)(O)CN1CCCCCC1)C
• InChI: InChI=1S/C22H34N2O2/c1-18(2)20-10-8-19(9-11-20)16-24-15-7-12-22(26,21(24)25)17-23-13-5-3-4-6-14-23/h8-11,18,26H,3-7,12-17H2,1-2H3
• InChIKey: KVMCJJKSVKUYRE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.463738
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.12388995
• LogD (pH = 7.4): 1.0920489
• Log P: 3.576589
• 摩尔折射率: 106.778 cm^3
• 极化性: 41.61494 Å^3
• 极化表面积: 43.78 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: 3
• 质子供体: 1
• Log P: 4.22
• LOG S: -5.42
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 5