N-{1-[(3-chloropyridin-4-yl)methyl]piperidin-4-yl}methanesulfonamide

• ChemBase编号: 422910
• 分子式: C12H18ClN3O2S
• 平均质量: 303.80822
• 单一同位素质量: 303.08082551
• SMILES: S(=O)(=O)(NC1CCN(Cc2c(Cl)cncc2)CC1)C
• Canonical SMILES: Clc1cnccc1CN1CCC(CC1)NS(=O)(=O)C
• InChI: InChI=1S/C12H18ClN3O2S/c1-19(17,18)15-11-3-6-16(7-4-11)9-10-2-5-14-8-12(10)13/h2,5,8,11,15H,3-4,6-7,9H2,1H3
• InChIKey: ZIWZUXXIICVGAN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[(3-chloropyridin-4-yl)methyl]piperidin-4-yl}methanesulfonamide
• IUPAC传统名: N-{1-[(3-chloropyridin-4-yl)methyl]piperidin-4-yl}methanesulfonamide
• 别名: N-{1-[(3-chloropyridin-4-yl)methyl]piperidin-4-yl}methanesulfonamide

理论计算性质

JChem

• Acid pKa: 11.531849
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.3519565
• LogD (pH = 7.4): -0.2450658
• Log P: -0.17392196
• 摩尔折射率: 75.6752 cm^3
• 极化性: 30.362778 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: 0.42
• LOG S: -0.77
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 3