ethyl 4-{4-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]benzamido}piperidine-1-carboxylate

• ChemBase编号: 548303
• 分子式: C24H33N3O5
• 平均质量: 443.53592
• 单一同位素质量: 443.24202117
• SMILES: C(=O)(N1CCC(CC1)Oc1ccc(C(=O)NC2CCN(C(=O)OCC)CC2)cc1)C1CC1
• Canonical SMILES: CCOC(=O)N1CCC(CC1)NC(=O)c1ccc(cc1)OC1CCN(CC1)C(=O)C1CC1
• InChI: InChI=1S/C24H33N3O5/c1-2-31-24(30)27-13-9-19(10-14-27)25-22(28)17-5-7-20(8-6-17)32-21-11-15-26(16-12-21)23(29)18-3-4-18/h5-8,18-19,21H,2-4,9-16H2,1H3,(H,25,28)
• InChIKey: MJHGMBAFNYFELR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-{4-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]benzamido}piperidine-1-carboxylate
• IUPAC传统名: ethyl 4-{4-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]benzamido}piperidine-1-carboxylate
• 别名: ethyl 4-[(4-{[1-(cyclopropylcarbonyl)-4-piperidinyl]oxy}benzoyl)amino]-1-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 15.155613
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1531866
• LogD (pH = 7.4): 1.1531872
• Log P: 1.1531872
• 摩尔折射率: 119.7123 cm^3
• 极化性: 46.113884 Å^3
• 极化表面积: 88.18 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.91
• LOG S: -6.03
• 极化表面积: 88.18 Å^2
• 可自由旋转的化学键: 5