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

• ChemBase编号: 686485
• 分子式: C17H26N2O2
• 平均质量: 290.40054
• 单一同位素质量: 290.19942808
• SMILES: C1(=O)N(Cc2cc(ccc2)C)CCCC1(O)CNCCC
• Canonical SMILES: CCCNCC1(O)CCCN(C1=O)Cc1cccc(c1)C
• InChI: InChI=1S/C17H26N2O2/c1-3-9-18-13-17(21)8-5-10-19(16(17)20)12-15-7-4-6-14(2)11-15/h4,6-7,11,18,21H,3,5,8-10,12-13H2,1-2H3
• InChIKey: PJPLZUMXNKIDAF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.458165
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.1220315
• LogD (pH = 7.4): -0.0037972233
• Log P: 2.0463488
• 摩尔折射率: 84.8633 cm^3
• 极化性: 33.131153 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: 2.65
• LOG S: -3.08
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 4