2-{3-[(4-methoxyphenyl)amino]piperidin-1-yl}-N-(5-methylpyridin-2-yl)acetamide

• ChemBase编号: 775229
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: N1(CC(=O)Nc2ncc(cc2)C)CC(Nc2ccc(cc2)OC)CCC1
• Canonical SMILES: COc1ccc(cc1)NC1CCCN(C1)CC(=O)Nc1ccc(cn1)C
• InChI: InChI=1S/C20H26N4O2/c1-15-5-10-19(21-12-15)23-20(25)14-24-11-3-4-17(13-24)22-16-6-8-18(26-2)9-7-16/h5-10,12,17,22H,3-4,11,13-14H2,1-2H3,(H,21,23,25)
• InChIKey: GESJYRNIQRAXIS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-[(4-methoxyphenyl)amino]piperidin-1-yl}-N-(5-methylpyridin-2-yl)acetamide
• IUPAC传统名: 2-{3-[(4-methoxyphenyl)amino]piperidin-1-yl}-N-(5-methylpyridin-2-yl)acetamide
• 别名: 2-{3-[(4-methoxyphenyl)amino]-1-piperidinyl}-N-(5-methyl-2-pyridinyl)acetamide

理论计算性质

JChem

• Acid pKa: 11.948199
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.1389928
• LogD (pH = 7.4): 2.450677
• Log P: 2.5750535
• 摩尔折射率: 105.505 cm^3
• 极化性: 39.334 Å^3
• 极化表面积: 66.49 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: 3.0
• LOG S: -4.35
• 极化表面积: 66.49 Å^2
• 可自由旋转的化学键: 6