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

• ChemBase编号: 531278
• 分子式: C17H27N5O3
• 平均质量: 349.42798
• 单一同位素质量: 349.21138975
• SMILES: n1c(onc1C1CC1)C(NC(=O)C1CCN(CC(=O)N)CC1)C(C)C
• Canonical SMILES: CC(C(c1onc(n1)C1CC1)NC(=O)C1CCN(CC1)CC(=O)N)C
• InChI: InChI=1S/C17H27N5O3/c1-10(2)14(17-20-15(21-25-17)11-3-4-11)19-16(24)12-5-7-22(8-6-12)9-13(18)23/h10-12,14H,3-9H2,1-2H3,(H2,18,23)(H,19,24)
• InChIKey: RBOULZZCWWZVIU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.357555
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.0867152
• LogD (pH = 7.4): 0.4802249
• Log P: 0.75174785
• 摩尔折射率: 93.0645 cm^3
• 极化性: 35.5369 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: -0.87
• LOG S: -2.31
• 极化表面积: 114.35 Å^2
• 可自由旋转的化学键: 7