N-(2-methoxyethyl)-5-[4-(pyridin-3-yloxy)piperidine-1-carbonyl]pyridin-2-amine

• ChemBase编号: 772267
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: C(=O)(N1CCC(CC1)Oc1cnccc1)c1cnc(NCCOC)cc1
• Canonical SMILES: COCCNc1ccc(cn1)C(=O)N1CCC(CC1)Oc1cccnc1
• InChI: InChI=1S/C19H24N4O3/c1-25-12-9-21-18-5-4-15(13-22-18)19(24)23-10-6-16(7-11-23)26-17-3-2-8-20-14-17/h2-5,8,13-14,16H,6-7,9-12H2,1H3,(H,21,22)
• InChIKey: VPAMUUUPLZDIDG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxyethyl)-5-[4-(pyridin-3-yloxy)piperidine-1-carbonyl]pyridin-2-amine
• IUPAC传统名: N-(2-methoxyethyl)-5-[4-(pyridin-3-yloxy)piperidine-1-carbonyl]pyridin-2-amine
• 别名: N-(2-methoxyethyl)-5-{[4-(pyridin-3-yloxy)piperidin-1-yl]carbonyl}pyridin-2-amine

理论计算性质

JChem

• Acid pKa: 19.293743
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.31716076
• LogD (pH = 7.4): 0.50561196
• Log P: 0.50836474
• 摩尔折射率: 100.151 cm^3
• 极化性: 37.491142 Å^3
• 极化表面积: 76.58 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: 1
• Log P: 0.77
• LOG S: -2.46
• 极化表面积: 76.58 Å^2
• 可自由旋转的化学键: 7