4-{4-[(2,2-dimethylpyrrolidin-1-yl)methyl]-1H-1,2,3-triazol-1-yl}-1-(propane-1-sulfonyl)piperidine

• ChemBase编号: 842912
• 分子式: C17H31N5O2S
• 平均质量: 369.52534
• 单一同位素质量: 369.21984626
• SMILES: S(=O)(=O)(N1CCC(n2nnc(c2)CN2C(CCC2)(C)C)CC1)CCC
• Canonical SMILES: CCCS(=O)(=O)N1CCC(CC1)n1nnc(c1)CN1CCCC1(C)C
• InChI: InChI=1S/C17H31N5O2S/c1-4-12-25(23,24)21-10-6-16(7-11-21)22-14-15(18-19-22)13-20-9-5-8-17(20,2)3/h14,16H,4-13H2,1-3H3
• InChIKey: FJUOIBSUBBTUOX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[(2,2-dimethylpyrrolidin-1-yl)methyl]-1H-1,2,3-triazol-1-yl}-1-(propane-1-sulfonyl)piperidine
• IUPAC传统名: 4-{4-[(2,2-dimethylpyrrolidin-1-yl)methyl]-1,2,3-triazol-1-yl}-1-(propane-1-sulfonyl)piperidine
• 别名: 4-{4-[(2,2-dimethylpyrrolidin-1-yl)methyl]-1H-1,2,3-triazol-1-yl}-1-(propylsulfonyl)piperidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.3702886
• LogD (pH = 7.4): 0.3650046
• Log P: 0.92630666
• 摩尔折射率: 110.6566 cm^3
• 极化性: 39.282135 Å^3
• 极化表面积: 71.33 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: 5
• 质子供体: 0
• Log P: 1.29
• LOG S: -1.99
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 5