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

• ChemBase编号: 599265
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: C(=O)(N1CCC(CC1)Oc1cnccc1)c1cnc(NC2(CC2)CC)cc1
• Canonical SMILES: CCC1(CC1)Nc1ccc(cn1)C(=O)N1CCC(CC1)Oc1cccnc1
• InChI: InChI=1S/C21H26N4O2/c1-2-21(9-10-21)24-19-6-5-16(14-23-19)20(26)25-12-7-17(8-13-25)27-18-4-3-11-22-15-18/h3-6,11,14-15,17H,2,7-10,12-13H2,1H3,(H,23,24)
• InChIKey: LTNLDBHSFQSTTI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.172073
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6426584
• LogD (pH = 7.4): 1.8214167
• Log P: 1.8240038
• 摩尔折射率: 105.4809 cm^3
• 极化性: 39.73645 Å^3
• 极化表面积: 67.35 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: 1
• Log P: 2.62
• LOG S: -4.11
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 6