3-hydroxy-1-[(3-methoxyphenyl)methyl]-3-{[(3-methylpentan-3-yl)amino]methyl}piperidin-2-one

• ChemBase编号: 471255
• 分子式: C20H32N2O3
• 平均质量: 348.47968
• 单一同位素质量: 348.24129289
• SMILES: C1(=O)N(Cc2cc(OC)ccc2)CCCC1(CNC(CC)(CC)C)O
• Canonical SMILES: CCC(NCC1(O)CCCN(C1=O)Cc1cccc(c1)OC)(CC)C
• InChI: InChI=1S/C20H32N2O3/c1-5-19(3,6-2)21-15-20(24)11-8-12-22(18(20)23)14-16-9-7-10-17(13-16)25-4/h7,9-10,13,21,24H,5-6,8,11-12,14-15H2,1-4H3
• InChIKey: VLFHTQMAUFEFHV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-hydroxy-1-[(3-methoxyphenyl)methyl]-3-{[(3-methylpentan-3-yl)amino]methyl}piperidin-2-one
• IUPAC传统名: 3-hydroxy-1-[(3-methoxyphenyl)methyl]-3-{[(3-methylpentan-3-yl)amino]methyl}piperidin-2-one
• 别名: 3-{[(1-ethyl-1-methylpropyl)amino]methyl}-3-hydroxy-1-(3-methoxybenzyl)piperidin-2-one

理论计算性质

JChem

• Acid pKa: 12.46641
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.6114077
• LogD (pH = 7.4): 0.24361128
• Log P: 2.5949304
• 摩尔折射率: 99.8663 cm^3
• 极化性: 39.407402 Å^3
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.48
• LOG S: -3.86
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 8