N-{2-[2-(methylcarbamoyl)ethyl]phenyl}-4-(pyridin-3-yloxy)piperidine-1-carboxamide

• ChemBase编号: 647780
• 分子式: C21H26N4O3
• 平均质量: 382.45614
• 单一同位素质量: 382.20049071
• SMILES: C(=O)(N1CCC(CC1)Oc1cnccc1)Nc1c(CCC(=O)NC)cccc1
• Canonical SMILES: CNC(=O)CCc1ccccc1NC(=O)N1CCC(CC1)Oc1cccnc1
• InChI: InChI=1S/C21H26N4O3/c1-22-20(26)9-8-16-5-2-3-7-19(16)24-21(27)25-13-10-17(11-14-25)28-18-6-4-12-23-15-18/h2-7,12,15,17H,8-11,13-14H2,1H3,(H,22,26)(H,24,27)
• InChIKey: QHIKSDAYNKQUMN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[2-(methylcarbamoyl)ethyl]phenyl}-4-(pyridin-3-yloxy)piperidine-1-carboxamide
• IUPAC传统名: N-{2-[2-(methylcarbamoyl)ethyl]phenyl}-4-(pyridin-3-yloxy)piperidine-1-carboxamide
• 别名: N-{2-[3-(methylamino)-3-oxopropyl]phenyl}-4-(pyridin-3-yloxy)piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.134342
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.1901108
• LogD (pH = 7.4): 1.2574036
• Log P: 1.2583519
• 摩尔折射率: 107.8459 cm^3
• 极化性: 40.934994 Å^3
• 极化表面积: 83.56 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: 0.89
• LOG S: -2.75
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 6