N-[(1-{[4-(pyridin-2-yl)phenyl]methyl}pyrrolidin-3-yl)methyl]methanesulfonamide

• ChemBase编号: 818052
• 分子式: C18H23N3O2S
• 平均质量: 345.45912
• 单一同位素质量: 345.15109799
• SMILES: S(=O)(=O)(NCC1CN(Cc2ccc(c3ncccc3)cc2)CC1)C
• Canonical SMILES: CS(=O)(=O)NCC1CCN(C1)Cc1ccc(cc1)c1ccccn1
• InChI: InChI=1S/C18H23N3O2S/c1-24(22,23)20-12-16-9-11-21(14-16)13-15-5-7-17(8-6-15)18-4-2-3-10-19-18/h2-8,10,16,20H,9,11-14H2,1H3
• InChIKey: WOWXSARKZBBLPH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-{[4-(pyridin-2-yl)phenyl]methyl}pyrrolidin-3-yl)methyl]methanesulfonamide
• IUPAC传统名: N-[(1-{[4-(pyridin-2-yl)phenyl]methyl}pyrrolidin-3-yl)methyl]methanesulfonamide
• 别名: N-{[1-(4-pyridin-2-ylbenzyl)pyrrolidin-3-yl]methyl}methanesulfonamide

理论计算性质

JChem

• Acid pKa: 11.296739
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.4949886
• LogD (pH = 7.4): 0.29713273
• Log P: 1.3126979
• 摩尔折射率: 95.7528 cm^3
• 极化性: 39.380016 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: 1.32
• LOG S: -1.84
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 5