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

• ChemBase编号: 604974
• 分子式: C16H27N5O3
• 平均质量: 337.41728
• 单一同位素质量: 337.21138975
• SMILES: C(=O)(N(Cc1nnc(o1)CC)C(C)C)C1CN(CC(=O)N)CCC1
• Canonical SMILES: CCc1nnc(o1)CN(C(=O)C1CCCN(C1)CC(=O)N)C(C)C
• InChI: InChI=1S/C16H27N5O3/c1-4-14-18-19-15(24-14)10-21(11(2)3)16(23)12-6-5-7-20(8-12)9-13(17)22/h11-12H,4-10H2,1-3H3,(H2,17,22)
• InChIKey: FLRGAWUYKNCHHG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.7401085
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.666558
• LogD (pH = 7.4): -1.1358123
• Log P: -0.89329934
• 摩尔折射率: 90.8386 cm^3
• 极化性: 34.421467 Å^3
• 极化表面积: 105.56 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: 1
• Log P: -0.92
• LOG S: -2.19
• 极化表面积: 105.56 Å^2
• 可自由旋转的化学键: 7