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

• ChemBase编号: 613998
• 分子式: C19H28N2O2
• 平均质量: 316.43782
• 单一同位素质量: 316.21507815
• SMILES: C1(=O)N(Cc2ccc(cc2)C(C)C)CCCC1(CNC1CC1)O
• Canonical SMILES: CC(c1ccc(cc1)CN1CCCC(C1=O)(O)CNC1CC1)C
• InChI: InChI=1S/C19H28N2O2/c1-14(2)16-6-4-15(5-7-16)12-21-11-3-10-19(23,18(21)22)13-20-17-8-9-17/h4-7,14,17,20,23H,3,8-13H2,1-2H3
• InChIKey: GWRWJDVOIFWIKJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.452231
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.681441
• LogD (pH = 7.4): 0.7780392
• Log P: 2.3641708
• 摩尔折射率: 91.9515 cm^3
• 极化性: 36.084446 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: 2.87
• LOG S: -3.61
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 5