N-({1-[(6-chloropyridin-3-yl)methyl]piperidin-3-yl}methyl)cyclopropanesulfonamide

• ChemBase编号: 691295
• 分子式: C15H22ClN3O2S
• 平均质量: 343.87208
• 单一同位素质量: 343.11212564
• SMILES: S(=O)(=O)(C1CC1)NCC1CN(Cc2cnc(Cl)cc2)CCC1
• Canonical SMILES: Clc1ccc(cn1)CN1CCCC(C1)CNS(=O)(=O)C1CC1
• InChI: InChI=1S/C15H22ClN3O2S/c16-15-6-3-13(8-17-15)11-19-7-1-2-12(10-19)9-18-22(20,21)14-4-5-14/h3,6,8,12,14,18H,1-2,4-5,7,9-11H2
• InChIKey: HKLJRXFDKNOKSU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.240365
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.15105361
• LogD (pH = 7.4): 1.1842084
• Log P: 1.3183557
• 摩尔折射率: 88.9145 cm^3
• 极化性: 35.18566 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: 0.85
• LOG S: -1.43
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 5