1-(carbamoylmethyl)-N-[2-(5-phenyl-1,2,4-oxadiazol-3-yl)ethyl]piperidine-3-carboxamide

• ChemBase编号: 350886
• 分子式: C18H23N5O3
• 平均质量: 357.40692
• 单一同位素质量: 357.18008962
• SMILES: n1c(onc1CCNC(=O)C1CN(CC(=O)N)CCC1)c1ccccc1
• Canonical SMILES: NC(=O)CN1CCCC(C1)C(=O)NCCc1noc(n1)c1ccccc1
• InChI: InChI=1S/C18H23N5O3/c19-15(24)12-23-10-4-7-14(11-23)17(25)20-9-8-16-21-18(26-22-16)13-5-2-1-3-6-13/h1-3,5-6,14H,4,7-12H2,(H2,19,24)(H,20,25)
• InChIKey: WNTAXNRSTQFAJA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(carbamoylmethyl)-N-[2-(5-phenyl-1,2,4-oxadiazol-3-yl)ethyl]piperidine-3-carboxamide
• IUPAC传统名: 1-(carbamoylmethyl)-N-[2-(5-phenyl-1,2,4-oxadiazol-3-yl)ethyl]piperidine-3-carboxamide
• 别名: 1-(2-amino-2-oxoethyl)-N-[2-(5-phenyl-1,2,4-oxadiazol-3-yl)ethyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.243356
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.2835085
• LogD (pH = 7.4): 0.39908656
• Log P: 0.81800485
• 摩尔折射率: 107.3821 cm^3
• 极化性: 37.36826 Å^3
• 极化表面积: 114.35 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: 6
• 质子供体: 2
• Log P: 0.5
• LOG S: -2.23
• 极化表面积: 114.35 Å^2
• 可自由旋转的化学键: 7