2-(aminomethyl)-N-(3-methanesulfonamidophenyl)piperidine-1-carboxamide

• ChemBase编号: 683748
• 分子式: C14H22N4O3S
• 平均质量: 326.41448
• 单一同位素质量: 326.14126158
• SMILES: C(=O)(N1C(CN)CCCC1)Nc1cc(NS(=O)(=O)C)ccc1
• Canonical SMILES: NCC1CCCCN1C(=O)Nc1cccc(c1)NS(=O)(=O)C
• InChI: InChI=1S/C14H22N4O3S/c1-22(20,21)17-12-6-4-5-11(9-12)16-14(19)18-8-3-2-7-13(18)10-15/h4-6,9,13,17H,2-3,7-8,10,15H2,1H3,(H,16,19)
• InChIKey: RBEQBSPGLTZSIW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(aminomethyl)-N-(3-methanesulfonamidophenyl)piperidine-1-carboxamide
• IUPAC传统名: 2-(aminomethyl)-N-(3-methanesulfonamidophenyl)piperidine-1-carboxamide
• 别名: 2-(aminomethyl)-N-{3-[(methylsulfonyl)amino]phenyl}piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 9.655903
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -3.1277268
• LogD (pH = 7.4): -1.9249493
• Log P: -0.66687685
• 摩尔折射率: 85.8363 cm^3
• 极化性: 33.53317 Å^3
• 极化表面积: 104.53 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: 4
• 质子供体: 3
• Log P: 0.21
• LOG S: -3.07
• 极化表面积: 104.53 Å^2
• 可自由旋转的化学键: 3