3-[(cyclopropylamino)methyl]-3-hydroxy-1-[(3-methylphenyl)methyl]piperidin-2-one

• ChemBase编号: 469835
• 分子式: C17H24N2O2
• 平均质量: 288.38466
• 单一同位素质量: 288.18377802
• SMILES: C1(=O)N(Cc2cc(ccc2)C)CCCC1(CNC1CC1)O
• Canonical SMILES: Cc1cccc(c1)CN1CCCC(C1=O)(O)CNC1CC1
• InChI: InChI=1S/C17H24N2O2/c1-13-4-2-5-14(10-13)11-19-9-3-8-17(21,16(19)20)12-18-15-6-7-15/h2,4-5,10,15,18,21H,3,6-9,11-12H2,1H3
• InChIKey: KTDIFONIFLFBTC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(cyclopropylamino)methyl]-3-hydroxy-1-[(3-methylphenyl)methyl]piperidin-2-one
• IUPAC传统名: 3-[(cyclopropylamino)methyl]-3-hydroxy-1-[(3-methylphenyl)methyl]piperidin-2-one
• 别名: 3-[(cyclopropylamino)methyl]-3-hydroxy-1-(3-methylbenzyl)-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): -1.4130287
• LogD (pH = 7.4): 0.04645143
• Log P: 1.632583
• 摩尔折射率: 82.8019 cm^3
• 极化性: 32.40098 Å^3
• 极化表面积: 52.57 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: 2
• Log P: 1.94
• LOG S: -2.84
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 5