N-(2,6-dimethylpyridin-3-yl)-4-(2-methoxyphenoxy)piperidine-1-carboxamide

• ChemBase编号: 340954
• 分子式: C20H25N3O3
• 平均质量: 355.4308
• 单一同位素质量: 355.18959168
• SMILES: C(=O)(N1CCC(Oc2c(OC)cccc2)CC1)Nc1c(nc(cc1)C)C
• Canonical SMILES: COc1ccccc1OC1CCN(CC1)C(=O)Nc1ccc(nc1C)C
• InChI: InChI=1S/C20H25N3O3/c1-14-8-9-17(15(2)21-14)22-20(24)23-12-10-16(11-13-23)26-19-7-5-4-6-18(19)25-3/h4-9,16H,10-13H2,1-3H3,(H,22,24)
• InChIKey: VQIOVZASATZESO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,6-dimethylpyridin-3-yl)-4-(2-methoxyphenoxy)piperidine-1-carboxamide
• IUPAC传统名: N-(2,6-dimethylpyridin-3-yl)-4-(2-methoxyphenoxy)piperidine-1-carboxamide
• 别名: N-(2,6-dimethylpyridin-3-yl)-4-(2-methoxyphenoxy)piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.549587
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3977066
• LogD (pH = 7.4): 1.8537014
• Log P: 1.8643706
• 摩尔折射率: 100.8646 cm^3
• 极化性: 38.40699 Å^3
• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.88
• LOG S: -4.25
• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 4