1-[3-(4-phenoxybenzoyl)piperidine-1-carbonyl]cyclopropane-1-carboxamide

• ChemBase编号: 479814
• 分子式: C23H24N2O4
• 平均质量: 392.44766
• 单一同位素质量: 392.17360726
• SMILES: C1(C(=O)N2CC(C(=O)c3ccc(Oc4ccccc4)cc3)CCC2)(CC1)C(=O)N
• Canonical SMILES: NC(=O)C1(CC1)C(=O)N1CCCC(C1)C(=O)c1ccc(cc1)Oc1ccccc1
• InChI: InChI=1S/C23H24N2O4/c24-21(27)23(12-13-23)22(28)25-14-4-5-17(15-25)20(26)16-8-10-19(11-9-16)29-18-6-2-1-3-7-18/h1-3,6-11,17H,4-5,12-15H2,(H2,24,27)
• InChIKey: GZJVVMZWGPTBLU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(4-phenoxybenzoyl)piperidine-1-carbonyl]cyclopropane-1-carboxamide
• IUPAC传统名: 1-[3-(4-phenoxybenzoyl)piperidine-1-carbonyl]cyclopropane-1-carboxamide
• 别名: 1-{[3-(4-phenoxybenzoyl)piperidin-1-yl]carbonyl}cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.544529
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6211686
• LogD (pH = 7.4): 2.6211686
• Log P: 2.6211686
• 摩尔折射率: 107.9847 cm^3
• 极化性: 41.928734 Å^3
• 极化表面积: 89.7 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: 2.43
• LOG S: -4.14
• 极化表面积: 89.7 Å^2
• 可自由旋转的化学键: 6