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

• ChemBase编号: 369563
• 分子式: C18H28N2O2
• 平均质量: 304.42712
• 单一同位素质量: 304.21507815
• SMILES: C1(=O)N(Cc2cc(ccc2)C)CCCC1(CNC(C)(C)C)O
• Canonical SMILES: Cc1cccc(c1)CN1CCCC(C1=O)(O)CNC(C)(C)C
• InChI: InChI=1S/C18H28N2O2/c1-14-7-5-8-15(11-14)12-20-10-6-9-18(22,16(20)21)13-19-17(2,3)4/h5,7-8,11,19,22H,6,9-10,12-13H2,1-4H3
• InChIKey: XFQZMABLYBWAQC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(tert-butylamino)methyl]-3-hydroxy-1-[(3-methylphenyl)methyl]piperidin-2-one
• IUPAC传统名: 3-[(tert-butylamino)methyl]-3-hydroxy-1-[(3-methylphenyl)methyl]piperidin-2-one
• 别名: 3-[(tert-butylamino)methyl]-3-hydroxy-1-(3-methylbenzyl)-2-piperidinone

理论计算性质

JChem

• Acid pKa: 12.45731
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.9478655
• LogD (pH = 7.4): 0.16806804
• Log P: 2.2209783
• 摩尔折射率: 89.3963 cm^3
• 极化性: 34.97431 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: 2.82
• LOG S: -3.21
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 5