3-{[ethyl(methyl)amino]methyl}-3-hydroxy-1-[(3-methylphenyl)methyl]piperidin-2-one

• ChemBase编号: 433861
• 分子式: C17H26N2O2
• 平均质量: 290.40054
• 单一同位素质量: 290.19942808
• SMILES: C1(C(=O)N(Cc2cc(ccc2)C)CCC1)(CN(CC)C)O
• Canonical SMILES: CCN(CC1(O)CCCN(C1=O)Cc1cccc(c1)C)C
• InChI: InChI=1S/C17H26N2O2/c1-4-18(3)13-17(21)9-6-10-19(16(17)20)12-15-8-5-7-14(2)11-15/h5,7-8,11,21H,4,6,9-10,12-13H2,1-3H3
• InChIKey: YQYQYTZWGDNVQU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.446161
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.3849602
• LogD (pH = 7.4): 0.10017188
• Log P: 1.9068744
• 摩尔折射率: 85.634 cm^3
• 极化性: 33.131153 Å^3
• 极化表面积: 43.78 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: 1
• Log P: 2.71
• LOG S: -1.9
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 4