N-(2,1,3-benzoxadiazol-5-ylmethyl)-1-(carbamoylmethyl)-N-methylpiperidine-4-carboxamide

• ChemBase编号: 786551
• 分子式: C16H21N5O3
• 平均质量: 331.36964
• 单一同位素质量: 331.16443956
• SMILES: c12c(non1)ccc(c2)CN(C(=O)C1CCN(CC(=O)N)CC1)C
• Canonical SMILES: NC(=O)CN1CCC(CC1)C(=O)N(Cc1ccc2c(c1)non2)C
• InChI: InChI=1S/C16H21N5O3/c1-20(9-11-2-3-13-14(8-11)19-24-18-13)16(23)12-4-6-21(7-5-12)10-15(17)22/h2-3,8,12H,4-7,9-10H2,1H3,(H2,17,22)
• InChIKey: VMGATNZHIZDBJR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,1,3-benzoxadiazol-5-ylmethyl)-1-(carbamoylmethyl)-N-methylpiperidine-4-carboxamide
• IUPAC传统名: N-(2,1,3-benzoxadiazol-5-ylmethyl)-1-(carbamoylmethyl)-N-methylpiperidine-4-carboxamide
• 别名: 1-(2-amino-2-oxoethyl)-N-(2,1,3-benzoxadiazol-5-ylmethyl)-N-methylpiperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 16.115034
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.0815413
• LogD (pH = 7.4): -0.57499564
• Log P: -0.35077387
• 摩尔折射率: 88.5818 cm^3
• 极化性: 34.61767 Å^3
• 极化表面积: 105.56 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: -0.21
• LOG S: -2.75
• 极化表面积: 105.56 Å^2
• 可自由旋转的化学键: 5