N-{1-[(6-methylpyridin-2-yl)methyl]piperidin-4-yl}methanesulfonamide

• ChemBase编号: 596995
• 分子式: C13H21N3O2S
• 平均质量: 283.38974
• 单一同位素质量: 283.13544793
• SMILES: S(=O)(=O)(NC1CCN(Cc2nc(ccc2)C)CC1)C
• Canonical SMILES: Cc1cccc(n1)CN1CCC(CC1)NS(=O)(=O)C
• InChI: InChI=1S/C13H21N3O2S/c1-11-4-3-5-13(14-11)10-16-8-6-12(7-9-16)15-19(2,17)18/h3-5,12,15H,6-10H2,1-2H3
• InChIKey: WBJAGSRXWSGUGV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[(6-methylpyridin-2-yl)methyl]piperidin-4-yl}methanesulfonamide
• IUPAC传统名: N-{1-[(6-methylpyridin-2-yl)methyl]piperidin-4-yl}methanesulfonamide
• 别名: N-{1-[(6-methyl-2-pyridinyl)methyl]-4-piperidinyl}methanesulfonamide

理论计算性质

JChem

• Acid pKa: 11.531832
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.7363001
• LogD (pH = 7.4): -0.6352318
• Log P: -0.5651246
• 摩尔折射率: 74.9397 cm^3
• 极化性: 30.199594 Å^3
• 极化表面积: 62.3 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: 1
• Log P: 0.04
• LOG S: -0.3
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 3