1-[(5-carbamoyl-1,2,4-oxadiazol-3-yl)methyl]-N-[3-(furan-2-yl)phenyl]piperidine-4-carboxamide

• ChemBase编号: 512528
• 分子式: C20H21N5O4
• 平均质量: 395.41184
• 单一同位素质量: 395.15935418
• SMILES: c1(nc(no1)CN1CCC(C(=O)Nc2cc(c3occc3)ccc2)CC1)C(=O)N
• Canonical SMILES: O=C(C1CCN(CC1)Cc1noc(n1)C(=O)N)Nc1cccc(c1)c1ccco1
• InChI: InChI=1S/C20H21N5O4/c21-18(26)20-23-17(24-29-20)12-25-8-6-13(7-9-25)19(27)22-15-4-1-3-14(11-15)16-5-2-10-28-16/h1-5,10-11,13H,6-9,12H2,(H2,21,26)(H,22,27)
• InChIKey: CXVIYEZZISNLSO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(5-carbamoyl-1,2,4-oxadiazol-3-yl)methyl]-N-[3-(furan-2-yl)phenyl]piperidine-4-carboxamide
• IUPAC传统名: 1-[(5-carbamoyl-1,2,4-oxadiazol-3-yl)methyl]-N-[3-(furan-2-yl)phenyl]piperidine-4-carboxamide
• 别名: 1-{[5-(aminocarbonyl)-1,2,4-oxadiazol-3-yl]methyl}-N-[3-(2-furyl)phenyl]piperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.142168
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.3144832
• LogD (pH = 7.4): 1.622949
• Log P: 1.6287694
• 摩尔折射率: 107.4694 cm^3
• 极化性: 40.608574 Å^3
• 极化表面积: 127.49 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: 7
• 质子供体: 2
• Log P: 1.54
• LOG S: -3.4
• 极化表面积: 127.49 Å^2
• 可自由旋转的化学键: 6