4-[(4-cyclopentyl-1H-1,2,3-triazol-1-yl)methyl]-N,N-dimethylpiperidine-1-sulfonamide

• ChemBase编号: 577233
• 分子式: C15H27N5O2S
• 平均质量: 341.47218
• 单一同位素质量: 341.18854613
• SMILES: S(=O)(=O)(N1CCC(Cn2nnc(c2)C2CCCC2)CC1)N(C)C
• Canonical SMILES: CN(S(=O)(=O)N1CCC(CC1)Cn1nnc(c1)C1CCCC1)C
• InChI: InChI=1S/C15H27N5O2S/c1-18(2)23(21,22)20-9-7-13(8-10-20)11-19-12-15(16-17-19)14-5-3-4-6-14/h12-14H,3-11H2,1-2H3
• InChIKey: WORWVJXHHLSPQU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(4-cyclopentyl-1H-1,2,3-triazol-1-yl)methyl]-N,N-dimethylpiperidine-1-sulfonamide
• IUPAC传统名: 4-[(4-cyclopentyl-1,2,3-triazol-1-yl)methyl]-N,N-dimethylpiperidine-1-sulfonamide
• 别名: 4-[(4-cyclopentyl-1H-1,2,3-triazol-1-yl)methyl]-N,N-dimethyl-1-piperidinesulfonamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.0211662
• LogD (pH = 7.4): 1.0211715
• Log P: 1.0211715
• 摩尔折射率: 101.2205 cm^3
• 极化性: 35.463406 Å^3
• 极化表面积: 71.33 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: 6
• 质子供体: 0
• Log P: 0.88
• LOG S: -2.44
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 3