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

• ChemBase编号: 530562
• 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)CNCc1ncccc1
• Canonical SMILES: Cc1cccc(c1)CN1CCCC(C1=O)(O)CNCc1ccccn1
• InChI: InChI=1S/C20H25N3O2/c1-16-6-4-7-17(12-16)14-23-11-5-9-20(25,19(23)24)15-21-13-18-8-2-3-10-22-18/h2-4,6-8,10,12,21,25H,5,9,11,13-15H2,1H3
• InChIKey: LHLCHWSWRIAPQF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.449528
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.27720237
• LogD (pH = 7.4): 1.3693043
• Log P: 1.7552911
• 摩尔折射率: 97.5242 cm^3
• 极化性: 38.141895 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: -3.69
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 6