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

• ChemBase编号: 763542
• 分子式: C21H24N4O2
• 平均质量: 364.44086
• 单一同位素质量: 364.18992603
• SMILES: C(=O)(N1CCC(CC1)Oc1cnccc1)c1cnc(NC2CC=CC2)cc1
• Canonical SMILES: O=C(c1ccc(nc1)NC1CC=CC1)N1CCC(CC1)Oc1cccnc1
• InChI: InChI=1S/C21H24N4O2/c26-21(16-7-8-20(23-14-16)24-17-4-1-2-5-17)25-12-9-18(10-13-25)27-19-6-3-11-22-15-19/h1-3,6-8,11,14-15,17-18H,4-5,9-10,12-13H2,(H,23,24)
• InChIKey: OLIJKUFSIOLISL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.580463
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3610717
• LogD (pH = 7.4): 1.5454379
• Log P: 1.5481205
• 摩尔折射率: 106.6373 cm^3
• 极化性: 39.493793 Å^3
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.32
• LOG S: -3.84
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 5