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

• ChemBase编号: 626403
• 分子式: C20H25N3O4
• 平均质量: 371.4302
• 单一同位素质量: 371.1845063
• SMILES: N1(c2c(CNC(=O)COc3c(OC)cccc3)cccn2)CC(O)CCC1
• Canonical SMILES: COc1ccccc1OCC(=O)NCc1cccnc1N1CCCC(C1)O
• InChI: InChI=1S/C20H25N3O4/c1-26-17-8-2-3-9-18(17)27-14-19(25)22-12-15-6-4-10-21-20(15)23-11-5-7-16(24)13-23/h2-4,6,8-10,16,24H,5,7,11-14H2,1H3,(H,22,25)
• InChIKey: RWOVRQQCCPUPCZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.748936
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.85755277
• LogD (pH = 7.4): 1.5143632
• Log P: 1.5373846
• 摩尔折射率: 102.4892 cm^3
• 极化性: 39.20432 Å^3
• 极化表面积: 83.92 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.4
• LOG S: -3.24
• 极化表面积: 83.92 Å^2
• 可自由旋转的化学键: 6