N-(2,1,3-benzothiadiazol-4-ylmethyl)-1-(carbamoylmethyl)piperidine-3-carboxamide

• ChemBase编号: 378655
• 分子式: C15H19N5O2S
• 平均质量: 333.40866
• 单一同位素质量: 333.12594587
• SMILES: c12nsnc1cccc2CNC(=O)C1CN(CC(=O)N)CCC1
• Canonical SMILES: NC(=O)CN1CCCC(C1)C(=O)NCc1cccc2c1nsn2
• InChI: InChI=1S/C15H19N5O2S/c16-13(21)9-20-6-2-4-11(8-20)15(22)17-7-10-3-1-5-12-14(10)19-23-18-12/h1,3,5,11H,2,4,6-9H2,(H2,16,21)(H,17,22)
• InChIKey: HBOBPCDCRVSUBP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.821113
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.6756191
• LogD (pH = 7.4): -0.01455242
• Log P: 0.37506387
• 摩尔折射率: 87.9367 cm^3
• 极化性: 34.59868 Å^3
• 极化表面积: 101.21 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: 5
• 质子供体: 2
• Log P: 0.87
• LOG S: -2.38
• 极化表面积: 101.21 Å^2
• 可自由旋转的化学键: 5