1-(carbamoylmethyl)-N-(2-methanesulfonamidoethyl)piperidine-3-carboxamide

• ChemBase编号: 527310
• 分子式: C11H22N4O4S
• 平均质量: 306.38178
• 单一同位素质量: 306.1361762
• SMILES: S(=O)(=O)(NCCNC(=O)C1CN(CC(=O)N)CCC1)C
• Canonical SMILES: NC(=O)CN1CCCC(C1)C(=O)NCCNS(=O)(=O)C
• InChI: InChI=1S/C11H22N4O4S/c1-20(18,19)14-5-4-13-11(17)9-3-2-6-15(7-9)8-10(12)16/h9,14H,2-8H2,1H3,(H2,12,16)(H,13,17)
• InChIKey: ZTQUAHBHAHNJMH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(carbamoylmethyl)-N-(2-methanesulfonamidoethyl)piperidine-3-carboxamide
• IUPAC传统名: 1-(carbamoylmethyl)-N-(2-methanesulfonamidoethyl)piperidine-3-carboxamide
• 别名: 1-(2-amino-2-oxoethyl)-N-{2-[(methylsulfonyl)amino]ethyl}piperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 11.527452
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -5.0729423
• LogD (pH = 7.4): -3.3950198
• Log P: -2.9761367
• 摩尔折射率: 73.8363 cm^3
• 极化性: 29.654808 Å^3
• 极化表面积: 121.6 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -1.17
• LOG S: -1.74
• 极化表面积: 121.6 Å^2
• 可自由旋转的化学键: 6