N-(2-{1-[(6-chloropyridin-3-yl)methyl]piperidin-3-yl}ethyl)methanesulfonamide

• ChemBase编号: 465727
• 分子式: C14H22ClN3O2S
• 平均质量: 331.86138
• 单一同位素质量: 331.11212564
• SMILES: S(=O)(=O)(NCCC1CN(Cc2cnc(Cl)cc2)CCC1)C
• Canonical SMILES: Clc1ccc(cn1)CN1CCCC(C1)CCNS(=O)(=O)C
• InChI: InChI=1S/C14H22ClN3O2S/c1-21(19,20)17-7-6-12-3-2-8-18(10-12)11-13-4-5-14(15)16-9-13/h4-5,9,12,17H,2-3,6-8,10-11H2,1H3
• InChIKey: BUCVAXDQMZVGDM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{1-[(6-chloropyridin-3-yl)methyl]piperidin-3-yl}ethyl)methanesulfonamide
• IUPAC传统名: N-(2-{1-[(6-chloropyridin-3-yl)methyl]piperidin-3-yl}ethyl)methanesulfonamide
• 别名: N-(2-{1-[(6-chloropyridin-3-yl)methyl]piperidin-3-yl}ethyl)methanesulfonamide

理论计算性质

JChem

• Acid pKa: 11.850306
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.8912187
• LogD (pH = 7.4): 0.67666596
• Log P: 0.95142466
• 摩尔折射率: 86.1555 cm^3
• 极化性: 34.0698 Å^3
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.89
• LOG S: -1.37
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 5