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

• ChemBase编号: 732237
• 分子式: C13H21N5O3
• 平均质量: 295.33754
• 单一同位素质量: 295.16443956
• SMILES: c1(nnc(o1)C)C(NC(=O)C1CCN(CC(=O)N)CC1)C
• Canonical SMILES: CC(c1nnc(o1)C)NC(=O)C1CCN(CC1)CC(=O)N
• InChI: InChI=1S/C13H21N5O3/c1-8(13-17-16-9(2)21-13)15-12(20)10-3-5-18(6-4-10)7-11(14)19/h8,10H,3-7H2,1-2H3,(H2,14,19)(H,15,20)
• InChIKey: CAJDDFYMAIHNPR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.313392
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.013943
• LogD (pH = 7.4): -2.4495282
• Log P: -2.1780374
• 摩尔折射率: 76.7955 cm^3
• 极化性: 28.938023 Å^3
• 极化表面积: 114.35 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -1.73
• LOG S: -1.19
• 极化表面积: 114.35 Å^2
• 可自由旋转的化学键: 5