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

• ChemBase编号: 670293
• 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(NC(C2CC2)C)cc1
• Canonical SMILES: CC(C1CC1)Nc1ccc(cn1)C(=O)N1CCC(CC1)Oc1cccnc1
• InChI: InChI=1S/C21H26N4O2/c1-15(16-4-5-16)24-20-7-6-17(13-23-20)21(26)25-11-8-18(9-12-25)27-19-3-2-10-22-14-19/h2-3,6-7,10,13-16,18H,4-5,8-9,11-12H2,1H3,(H,23,24)
• InChIKey: KQSHGGTXLRJEPA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-cyclopropylethyl)-5-[4-(pyridin-3-yloxy)piperidine-1-carbonyl]pyridin-2-amine
• IUPAC传统名: N-(1-cyclopropylethyl)-5-[4-(pyridin-3-yloxy)piperidine-1-carbonyl]pyridin-2-amine
• 别名: N-(1-cyclopropylethyl)-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): 1.5639944
• LogD (pH = 7.4): 1.7497857
• Log P: 1.7524925
• 摩尔折射率: 105.4683 cm^3
• 极化性: 39.73655 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: 2.28
• LOG S: -5.01
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 6