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

• ChemBase编号: 445445
• 分子式: C22H34N2O2
• 平均质量: 358.51756
• 单一同位素质量: 358.26202834
• SMILES: C1(=O)N(Cc2ccc(cc2)C(C)C)CCCC1(CNC1CCCCC1)O
• Canonical SMILES: O=C1N(CCCC1(O)CNC1CCCCC1)Cc1ccc(cc1)C(C)C
• InChI: InChI=1S/C22H34N2O2/c1-17(2)19-11-9-18(10-12-19)15-24-14-6-13-22(26,21(24)25)16-23-20-7-4-3-5-8-20/h9-12,17,20,23,26H,3-8,13-16H2,1-2H3
• InChIKey: DQAWPVWLTGRNPC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.463253
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.5006875
• LogD (pH = 7.4): 1.4378861
• Log P: 3.697877
• 摩尔折射率: 105.7545 cm^3
• 极化性: 41.61494 Å^3
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.67
• LOG S: -4.95
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 6