3-hydroxy-3-{[methyl(oxan-4-yl)amino]methyl}-1-[(3-methylphenyl)methyl]piperidin-2-one

• ChemBase编号: 776682
• 分子式: C20H30N2O3
• 平均质量: 346.4638
• 单一同位素质量: 346.22564283
• SMILES: C1(C(=O)N(Cc2cc(ccc2)C)CCC1)(CN(C1CCOCC1)C)O
• Canonical SMILES: CN(C1CCOCC1)CC1(O)CCCN(C1=O)Cc1cccc(c1)C
• InChI: InChI=1S/C20H30N2O3/c1-16-5-3-6-17(13-16)14-22-10-4-9-20(24,19(22)23)15-21(2)18-7-11-25-12-8-18/h3,5-6,13,18,24H,4,7-12,14-15H2,1-2H3
• InChIKey: QFPFFSYEPZZXJT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-hydroxy-3-{[methyl(oxan-4-yl)amino]methyl}-1-[(3-methylphenyl)methyl]piperidin-2-one
• IUPAC传统名: 3-hydroxy-3-{[methyl(oxan-4-yl)amino]methyl}-1-[(3-methylphenyl)methyl]piperidin-2-one
• 别名: 3-hydroxy-1-(3-methylbenzyl)-3-{[methyl(tetrahydro-2H-pyran-4-yl)amino]methyl}-2-piperidinone

理论计算性质

JChem

• Acid pKa: 12.455275
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.9138986
• LogD (pH = 7.4): -0.7814488
• Log P: 1.5112525
• 摩尔折射率: 99.3609 cm^3
• 极化性: 38.618603 Å^3
• 极化表面积: 53.01 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: 4
• 质子供体: 1
• Log P: 1.81
• LOG S: -1.96
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 5