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

• ChemBase编号: 616153
• 分子式: C21H27N3O3
• 平均质量: 369.45738
• 单一同位素质量: 369.20524174
• SMILES: C1(=O)N(Cc2cc(OC)ccc2)CCCC1(O)CNCCc1ncccc1
• Canonical SMILES: COc1cccc(c1)CN1CCCC(C1=O)(O)CNCCc1ccccn1
• InChI: InChI=1S/C21H27N3O3/c1-27-19-8-4-6-17(14-19)15-24-13-5-10-21(26,20(24)25)16-22-12-9-18-7-2-3-11-23-18/h2-4,6-8,11,14,22,26H,5,9-10,12-13,15-16H2,1H3
• InChIKey: RZEYQOPYKVURRN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.451931
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.6756243
• LogD (pH = 7.4): -0.12259641
• Log P: 1.3212112
• 摩尔折射率: 103.6456 cm^3
• 极化性: 40.660717 Å^3
• 极化表面积: 74.69 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: 5
• 质子供体: 2
• Log P: 0.72
• LOG S: -1.21
• 极化表面积: 74.69 Å^2
• 可自由旋转的化学键: 8