2-({5-[4-(pyridin-3-yloxy)piperidine-1-carbonyl]pyridin-2-yl}amino)acetamide

• ChemBase编号: 409742
• 分子式: C18H21N5O3
• 平均质量: 355.39104
• 单一同位素质量: 355.16443956
• SMILES: C(=O)(N1CCC(CC1)Oc1cnccc1)c1cnc(NCC(=O)N)cc1
• Canonical SMILES: NC(=O)CNc1ccc(cn1)C(=O)N1CCC(CC1)Oc1cccnc1
• InChI: InChI=1S/C18H21N5O3/c19-16(24)12-22-17-4-3-13(10-21-17)18(25)23-8-5-14(6-9-23)26-15-2-1-7-20-11-15/h1-4,7,10-11,14H,5-6,8-9,12H2,(H2,19,24)(H,21,22)
• InChIKey: FADRVKLHELJVJF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.020466
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.94915396
• LogD (pH = 7.4): -0.7761105
• Log P: -0.77361906
• 摩尔折射率: 97.0143 cm^3
• 极化性: 36.19249 Å^3
• 极化表面积: 110.44 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: 5
• 质子供体: 2
• Log P: 0.15
• LOG S: -3.23
• 极化表面积: 110.44 Å^2
• 可自由旋转的化学键: 6