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

• ChemBase编号: 428826
• 分子式: C19H19N5O3
• 平均质量: 365.38586
• 单一同位素质量: 365.14878949
• SMILES: N1(C(=O)CCC(C(=O)NCc2cc3c(non3)cc2)C1)Cc1ncccc1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)Cc1ccccn1)NCc1ccc2c(c1)non2
• InChI: InChI=1S/C19H19N5O3/c25-18-7-5-14(11-24(18)12-15-3-1-2-8-20-15)19(26)21-10-13-4-6-16-17(9-13)23-27-22-16/h1-4,6,8-9,14H,5,7,10-12H2,(H,21,26)
• InChIKey: YZJZJLVTKPQEON-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.954165
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.5291029
• LogD (pH = 7.4): 0.5465617
• Log P: 0.5467892
• 摩尔折射率: 97.1833 cm^3
• 极化性: 38.095596 Å^3
• 极化表面积: 101.22 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: 1
• Log P: 0.55
• LOG S: -2.3
• 极化表面积: 101.22 Å^2
• 可自由旋转的化学键: 5