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

• ChemBase编号: 818588
• 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(NCCC(C)C)cc1
• Canonical SMILES: CC(CCNc1ccc(cn1)C(=O)N1CCC(CC1)Oc1cccnc1)C
• InChI: InChI=1S/C21H28N4O2/c1-16(2)7-11-23-20-6-5-17(14-24-20)21(26)25-12-8-18(9-13-25)27-19-4-3-10-22-15-19/h3-6,10,14-16,18H,7-9,11-13H2,1-2H3,(H,23,24)
• InChIKey: VFLRDXCZFOLIJR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-methylbutyl)-5-[4-(pyridin-3-yloxy)piperidine-1-carbonyl]pyridin-2-amine
• IUPAC传统名: N-(3-methylbutyl)-5-[4-(pyridin-3-yloxy)piperidine-1-carbonyl]pyridin-2-amine
• 别名: N-(3-methylbutyl)-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): 1.9694592
• LogD (pH = 7.4): 2.1634097
• Log P: 2.1662583
• 摩尔折射率: 107.5297 cm^3
• 极化性: 40.462883 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: 2.98
• LOG S: -5.32
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 6