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

• ChemBase编号: 732425
• 分子式: C21H24N6O2
• 平均质量: 392.45426
• 单一同位素质量: 392.19607404
• SMILES: C(=O)(N1CCC(CC1)Oc1cnccc1)c1cnc(NC(c2ncc[nH]2)C)cc1
• Canonical SMILES: O=C(c1ccc(nc1)NC(c1ncc[nH]1)C)N1CCC(CC1)Oc1cccnc1
• InChI: InChI=1S/C21H24N6O2/c1-15(20-23-9-10-24-20)26-19-5-4-16(13-25-19)21(28)27-11-6-17(7-12-27)29-18-3-2-8-22-14-18/h2-5,8-10,13-15,17H,6-7,11-12H2,1H3,(H,23,24)(H,25,26)
• InChIKey: ZTFFVFPGTHWSEI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.540891
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.035066508
• LogD (pH = 7.4): 0.7793705
• Log P: 0.80327404
• 摩尔折射率: 110.4958 cm^3
• 极化性: 41.35962 Å^3
• 极化表面积: 96.03 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: 5
• 质子供体: 2
• Log P: 0.64
• LOG S: -2.61
• 极化表面积: 96.03 Å^2
• 可自由旋转的化学键: 6