2-[4-hydroxy-4-(5-methylpyridin-2-yl)piperidin-1-yl]-N-(2-methoxyphenyl)acetamide

• ChemBase编号: 679154
• 分子式: C20H25N3O3
• 平均质量: 355.4308
• 单一同位素质量: 355.18959168
• SMILES: C1(c2ncc(cc2)C)(CCN(CC(=O)Nc2c(OC)cccc2)CC1)O
• Canonical SMILES: COc1ccccc1NC(=O)CN1CCC(CC1)(O)c1ccc(cn1)C
• InChI: InChI=1S/C20H25N3O3/c1-15-7-8-18(21-13-15)20(25)9-11-23(12-10-20)14-19(24)22-16-5-3-4-6-17(16)26-2/h3-8,13,25H,9-12,14H2,1-2H3,(H,22,24)
• InChIKey: NLFQGRQSSMLYIW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-hydroxy-4-(5-methylpyridin-2-yl)piperidin-1-yl]-N-(2-methoxyphenyl)acetamide
• IUPAC传统名: 2-[4-hydroxy-4-(5-methylpyridin-2-yl)piperidin-1-yl]-N-(2-methoxyphenyl)acetamide
• 别名: 2-[4-hydroxy-4-(5-methylpyridin-2-yl)piperidin-1-yl]-N-(2-methoxyphenyl)acetamide

理论计算性质

JChem

• Acid pKa: 11.995976
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.6028513
• LogD (pH = 7.4): 1.5479338
• Log P: 1.5926841
• 摩尔折射率: 101.552 cm^3
• 极化性: 38.80811 Å^3
• 极化表面积: 74.69 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.91
• LOG S: -2.57
• 极化表面积: 74.69 Å^2
• 可自由旋转的化学键: 5