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

• ChemBase编号: 700352
• 分子式: C19H28N2O2
• 平均质量: 316.43782
• 单一同位素质量: 316.21507815
• SMILES: C1(C(=O)N(Cc2cc(ccc2)C)CCC1)(CN(CC(=C)C)C)O
• Canonical SMILES: CC(=C)CN(CC1(O)CCCN(C1=O)Cc1cccc(c1)C)C
• InChI: InChI=1S/C19H28N2O2/c1-15(2)12-20(4)14-19(23)9-6-10-21(18(19)22)13-17-8-5-7-16(3)11-17/h5,7-8,11,23H,1,6,9-10,12-14H2,2-4H3
• InChIKey: HSMLLRRBRCNCCC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.443246
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.6178619
• LogD (pH = 7.4): 1.0228485
• Log P: 2.5246775
• 摩尔折射率: 94.3301 cm^3
• 极化性: 36.57886 Å^3
• 极化表面积: 43.78 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: 1
• Log P: 3.35
• LOG S: -2.24
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 6