N-(2,1,3-benzoxadiazol-5-ylmethyl)-N-methyl-6-oxo-1-(pyridin-2-ylmethyl)piperidine-3-carboxamide

• ChemBase编号: 314851
• 分子式: C20H21N5O3
• 平均质量: 379.41244
• 单一同位素质量: 379.16443956
• SMILES: N1(C(=O)CCC(C(=O)N(Cc2cc3c(non3)cc2)C)C1)Cc1ncccc1
• Canonical SMILES: O=C(N(Cc1ccc2c(c1)non2)C)C1CCC(=O)N(C1)Cc1ccccn1
• InChI: InChI=1S/C20H21N5O3/c1-24(11-14-5-7-17-18(10-14)23-28-22-17)20(27)15-6-8-19(26)25(12-15)13-16-4-2-3-9-21-16/h2-5,7,9-10,15H,6,8,11-13H2,1H3
• InChIKey: UGBCUQIRSOQANI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,1,3-benzoxadiazol-5-ylmethyl)-N-methyl-6-oxo-1-(pyridin-2-ylmethyl)piperidine-3-carboxamide
• IUPAC传统名: N-(2,1,3-benzoxadiazol-5-ylmethyl)-N-methyl-6-oxo-1-(pyridin-2-ylmethyl)piperidine-3-carboxamide
• 别名: N-(2,1,3-benzoxadiazol-5-ylmethyl)-N-methyl-6-oxo-1-(2-pyridinylmethyl)-3-piperidinecarboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.7527789
• LogD (pH = 7.4): 0.77023774
• Log P: 0.7704653
• 摩尔折射率: 102.08 cm^3
• 极化性: 39.933163 Å^3
• 极化表面积: 92.43 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: 0
• Log P: 0.74
• LOG S: -1.24
• 极化表面积: 92.43 Å^2
• 可自由旋转的化学键: 5