propan-2-yl 4-{[4-(pyridin-3-yloxy)phenyl]carbamoyl}piperidine-1-carboxylate

• ChemBase编号: 541812
• 分子式: C21H25N3O4
• 平均质量: 383.4409
• 单一同位素质量: 383.1845063
• SMILES: C(=O)(N1CCC(C(=O)Nc2ccc(Oc3cnccc3)cc2)CC1)OC(C)C
• Canonical SMILES: CC(OC(=O)N1CCC(CC1)C(=O)Nc1ccc(cc1)Oc1cccnc1)C
• InChI: InChI=1S/C21H25N3O4/c1-15(2)27-21(26)24-12-9-16(10-13-24)20(25)23-17-5-7-18(8-6-17)28-19-4-3-11-22-14-19/h3-8,11,14-16H,9-10,12-13H2,1-2H3,(H,23,25)
• InChIKey: PYWSCIOUXFNFJG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: propan-2-yl 4-{[4-(pyridin-3-yloxy)phenyl]carbamoyl}piperidine-1-carboxylate
• IUPAC传统名: isopropyl 4-{[4-(pyridin-3-yloxy)phenyl]carbamoyl}piperidine-1-carboxylate
• 别名: isopropyl 4-({[4-(pyridin-3-yloxy)phenyl]amino}carbonyl)piperidine-1-carboxylate

理论计算性质

JChem

• Acid pKa: 14.431629
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5524275
• LogD (pH = 7.4): 2.5991275
• Log P: 2.5997653
• 摩尔折射率: 105.7934 cm^3
• 极化性: 40.55545 Å^3
• 极化表面积: 80.76 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: 1
• Log P: 3.05
• LOG S: -4.6
• 极化表面积: 80.76 Å^2
• 可自由旋转的化学键: 6