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

• ChemBase编号: 645115
• 分子式: C20H25N3O2
• 平均质量: 339.4314
• 单一同位素质量: 339.19467706
• SMILES: C1(=O)N(Cc2cc(ccc2)C)CCCC1(O)CNCc1cnccc1
• Canonical SMILES: Cc1cccc(c1)CN1CCCC(C1=O)(O)CNCc1cccnc1
• InChI: InChI=1S/C20H25N3O2/c1-16-5-2-6-17(11-16)14-23-10-4-8-20(25,19(23)24)15-22-13-18-7-3-9-21-12-18/h2-3,5-7,9,11-12,22,25H,4,8,10,13-15H2,1H3
• InChIKey: HLVGWKYCFXTSQT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.450093
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.0142812
• LogD (pH = 7.4): 0.7000168
• Log P: 1.6738192
• 摩尔折射率: 98.0464 cm^3
• 极化性: 38.141052 Å^3
• 极化表面积: 65.46 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: 4
• 质子供体: 2
• Log P: 2.0
• LOG S: -3.51
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 6