N-(5-methanesulfonamido-2-methylphenyl)-2-(methoxymethyl)piperidine-1-carboxamide

• ChemBase编号: 729047
• 分子式: C16H25N3O4S
• 平均质量: 355.4524
• 单一同位素质量: 355.1565773
• SMILES: C(=O)(N1C(COC)CCCC1)Nc1cc(NS(=O)(=O)C)ccc1C
• Canonical SMILES: COCC1CCCCN1C(=O)Nc1cc(ccc1C)NS(=O)(=O)C
• InChI: InChI=1S/C16H25N3O4S/c1-12-7-8-13(18-24(3,21)22)10-15(12)17-16(20)19-9-5-4-6-14(19)11-23-2/h7-8,10,14,18H,4-6,9,11H2,1-3H3,(H,17,20)
• InChIKey: YSZQMWFHMSVMKV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(5-methanesulfonamido-2-methylphenyl)-2-(methoxymethyl)piperidine-1-carboxamide
• IUPAC传统名: N-(5-methanesulfonamido-2-methylphenyl)-2-(methoxymethyl)piperidine-1-carboxamide
• 别名: 2-(methoxymethyl)-N-{2-methyl-5-[(methylsulfonyl)amino]phenyl}piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 10.025932
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.0744696
• LogD (pH = 7.4): 1.0735717
• Log P: 1.074481
• 摩尔折射率: 93.9712 cm^3
• 极化性: 36.319607 Å^3
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.25
• LOG S: -2.86
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 4