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

• ChemBase编号: 439529
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: C(=O)(N1CCC(CC1)Oc1cnccc1)c1cnc(NC(CC)CC)cc1
• Canonical SMILES: CCC(Nc1ccc(cn1)C(=O)N1CCC(CC1)Oc1cccnc1)CC
• InChI: InChI=1S/C21H28N4O2/c1-3-17(4-2)24-20-8-7-16(14-23-20)21(26)25-12-9-18(10-13-25)27-19-6-5-11-22-15-19/h5-8,11,14-15,17-18H,3-4,9-10,12-13H2,1-2H3,(H,23,24)
• InChIKey: WUMZYNUESQQYJU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(pentan-3-yl)-5-[4-(pyridin-3-yloxy)piperidine-1-carbonyl]pyridin-2-amine
• IUPAC传统名: N-(pentan-3-yl)-5-[4-(pyridin-3-yloxy)piperidine-1-carbonyl]pyridin-2-amine
• 别名: N-(1-ethylpropyl)-5-{[4-(3-pyridinyloxy)-1-piperidinyl]carbonyl}-2-pyridinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.1852207
• LogD (pH = 7.4): 2.3710604
• Log P: 2.373768
• 摩尔折射率: 107.3229 cm^3
• 极化性: 40.462776 Å^3
• 极化表面积: 67.35 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: 4
• 质子供体: 1
• Log P: 2.89
• LOG S: -4.56
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 5