1-(2-{[(5-methanesulfonyl-2-methylphenyl)carbamoyl]amino}ethyl)piperidine-3-carboxamide

• ChemBase编号: 825463
• 分子式: C17H26N4O4S
• 平均质量: 382.47774
• 单一同位素质量: 382.16747633
• SMILES: S(=O)(=O)(c1cc(NC(=O)NCCN2CC(C(=O)N)CCC2)c(cc1)C)C
• Canonical SMILES: O=C(Nc1cc(ccc1C)S(=O)(=O)C)NCCN1CCCC(C1)C(=O)N
• InChI: InChI=1S/C17H26N4O4S/c1-12-5-6-14(26(2,24)25)10-15(12)20-17(23)19-7-9-21-8-3-4-13(11-21)16(18)22/h5-6,10,13H,3-4,7-9,11H2,1-2H3,(H2,18,22)(H2,19,20,23)
• InChIKey: SOKXGKBGHAEYGF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{[(5-methanesulfonyl-2-methylphenyl)carbamoyl]amino}ethyl)piperidine-3-carboxamide
• IUPAC传统名: 1-(2-{[(5-methanesulfonyl-2-methylphenyl)carbamoyl]amino}ethyl)piperidine-3-carboxamide
• 别名: 1-{2-[({[2-methyl-5-(methylsulfonyl)phenyl]amino}carbonyl)amino]ethyl}piperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.174291
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.5601473
• LogD (pH = 7.4): -0.23476571
• Log P: -0.10446334
• 摩尔折射率: 101.6084 cm^3
• 极化性: 39.04068 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: -0.89
• LOG S: -2.54
• 极化表面积: 121.6 Å^2
• 可自由旋转的化学键: 6