N-(2,1,3-benzoxadiazol-5-ylmethyl)-4-hydroxy-N,1-dimethylpiperidine-4-carboxamide

• ChemBase编号: 386193
• 分子式: C15H20N4O3
• 平均质量: 304.3443
• 单一同位素质量: 304.15354052
• SMILES: c12c(non1)ccc(c2)CN(C(=O)C1(CCN(CC1)C)O)C
• Canonical SMILES: CN1CCC(CC1)(O)C(=O)N(Cc1ccc2c(c1)non2)C
• InChI: InChI=1S/C15H20N4O3/c1-18-7-5-15(21,6-8-18)14(20)19(2)10-11-3-4-12-13(9-11)17-22-16-12/h3-4,9,21H,5-8,10H2,1-2H3
• InChIKey: SQUQGKWBAOEWQB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,1,3-benzoxadiazol-5-ylmethyl)-4-hydroxy-N,1-dimethylpiperidine-4-carboxamide
• IUPAC传统名: N-(2,1,3-benzoxadiazol-5-ylmethyl)-4-hydroxy-N,1-dimethylpiperidine-4-carboxamide
• 别名: N-(2,1,3-benzoxadiazol-5-ylmethyl)-4-hydroxy-N,1-dimethylpiperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.727471
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.7550244
• LogD (pH = 7.4): -0.9816863
• Log P: -0.070735164
• 摩尔折射率: 82.1418 cm^3
• 极化性: 32.177856 Å^3
• 极化表面积: 82.7 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.03
• LOG S: -2.75
• 极化表面积: 82.7 Å^2
• 可自由旋转的化学键: 3