6-oxo-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-1-(pyridin-2-ylmethyl)piperidine-3-carboxamide

• ChemBase编号: 343981
• 分子式: C21H21N5O3
• 平均质量: 391.42314
• 单一同位素质量: 391.16443956
• SMILES: n1c(noc1CNC(=O)C1CN(C(=O)CC1)Cc1ncccc1)c1ccccc1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)Cc1ccccn1)NCc1onc(n1)c1ccccc1
• InChI: InChI=1S/C21H21N5O3/c27-19-10-9-16(13-26(19)14-17-8-4-5-11-22-17)21(28)23-12-18-24-20(25-29-18)15-6-2-1-3-7-15/h1-8,11,16H,9-10,12-14H2,(H,23,28)
• InChIKey: PMSKRELAPDWJGC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-oxo-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-1-(pyridin-2-ylmethyl)piperidine-3-carboxamide
• IUPAC传统名: 6-oxo-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-1-(pyridin-2-ylmethyl)piperidine-3-carboxamide
• 别名: 6-oxo-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-1-(2-pyridinylmethyl)-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.628965
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6474065
• LogD (pH = 7.4): 1.6649647
• Log P: 1.6651958
• 摩尔折射率: 116.4607 cm^3
• 极化性: 40.843815 Å^3
• 极化表面积: 101.22 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: 6
• 质子供体: 1
• Log P: 0.39
• LOG S: -3.23
• 极化表面积: 101.22 Å^2
• 可自由旋转的化学键: 6