N-(2,1,3-benzoxadiazol-5-ylmethyl)-N-methyl-1-(oxan-4-yl)piperidine-4-carboxamide

• ChemBase编号: 831999
• 分子式: C19H26N4O3
• 平均质量: 358.43474
• 单一同位素质量: 358.20049071
• SMILES: c12c(non1)ccc(c2)CN(C(=O)C1CCN(CC1)C1CCOCC1)C
• Canonical SMILES: O=C(N(Cc1ccc2c(c1)non2)C)C1CCN(CC1)C1CCOCC1
• InChI: InChI=1S/C19H26N4O3/c1-22(13-14-2-3-17-18(12-14)21-26-20-17)19(24)15-4-8-23(9-5-15)16-6-10-25-11-7-16/h2-3,12,15-16H,4-11,13H2,1H3
• InChIKey: JLEYTXQUJCEKDW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,1,3-benzoxadiazol-5-ylmethyl)-N-methyl-1-(oxan-4-yl)piperidine-4-carboxamide
• IUPAC传统名: N-(2,1,3-benzoxadiazol-5-ylmethyl)-N-methyl-1-(oxan-4-yl)piperidine-4-carboxamide
• 别名: N-(2,1,3-benzoxadiazol-5-ylmethyl)-N-methyl-1-(tetrahydro-2H-pyran-4-yl)piperidine-4-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.4649081
• LogD (pH = 7.4): -1.2443303
• Log P: 0.9393715
• 摩尔折射率: 99.1505 cm^3
• 极化性: 38.87983 Å^3
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.95
• LOG S: -4.33
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 4