N-{[1-(5-chloropyridin-2-yl)piperidin-3-yl]methyl}-1-phenylmethanesulfonamide

• ChemBase编号: 398094
• 分子式: C18H22ClN3O2S
• 平均质量: 379.90418
• 单一同位素质量: 379.11212564
• SMILES: S(=O)(=O)(NCC1CN(c2ncc(cc2)Cl)CCC1)Cc1ccccc1
• Canonical SMILES: Clc1ccc(nc1)N1CCCC(C1)CNS(=O)(=O)Cc1ccccc1
• InChI: InChI=1S/C18H22ClN3O2S/c19-17-8-9-18(20-12-17)22-10-4-7-16(13-22)11-21-25(23,24)14-15-5-2-1-3-6-15/h1-3,5-6,8-9,12,16,21H,4,7,10-11,13-14H2
• InChIKey: IOPRBVMNTQSIQE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(5-chloropyridin-2-yl)piperidin-3-yl]methyl}-1-phenylmethanesulfonamide
• IUPAC传统名: N-{[1-(5-chloropyridin-2-yl)piperidin-3-yl]methyl}-1-phenylmethanesulfonamide
• 别名: N-{[1-(5-chloropyridin-2-yl)piperidin-3-yl]methyl}-1-phenylmethanesulfonamide

理论计算性质

JChem

• Acid pKa: 10.610242
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9321413
• LogD (pH = 7.4): 2.965321
• Log P: 2.9660025
• 摩尔折射率: 101.3302 cm^3
• 极化性: 39.517925 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: 3
• 质子供体: 1
• Log P: 3.26
• LOG S: -4.75
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 5