2-(4-hydroxypiperidin-1-yl)-N-{[2-(2-methylphenoxy)pyridin-3-yl]methyl}acetamide

• ChemBase编号: 824055
• 分子式: C20H25N3O3
• 平均质量: 355.4308
• 单一同位素质量: 355.18959168
• SMILES: c1(c(CNC(=O)CN2CCC(CC2)O)cccn1)Oc1c(C)cccc1
• Canonical SMILES: OC1CCN(CC1)CC(=O)NCc1cccnc1Oc1ccccc1C
• InChI: InChI=1S/C20H25N3O3/c1-15-5-2-3-7-18(15)26-20-16(6-4-10-21-20)13-22-19(25)14-23-11-8-17(24)9-12-23/h2-7,10,17,24H,8-9,11-14H2,1H3,(H,22,25)
• InChIKey: LCIDSMGEMWZJJV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-hydroxypiperidin-1-yl)-N-{[2-(2-methylphenoxy)pyridin-3-yl]methyl}acetamide
• IUPAC传统名: 2-(4-hydroxypiperidin-1-yl)-N-{[2-(2-methylphenoxy)pyridin-3-yl]methyl}acetamide
• 别名: 2-(4-hydroxy-1-piperidinyl)-N-{[2-(2-methylphenoxy)-3-pyridinyl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 14.753321
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.058818832
• LogD (pH = 7.4): 1.3866931
• Log P: 1.5179126
• 摩尔折射率: 100.5671 cm^3
• 极化性: 38.880463 Å^3
• 极化表面积: 74.69 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: 5
• 质子供体: 2
• Log P: 1.54
• LOG S: -2.7
• 极化表面积: 74.69 Å^2
• 可自由旋转的化学键: 6