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

• ChemBase编号: 755094
• 分子式: C15H30N6O2S
• 平均质量: 358.5027
• 单一同位素质量: 358.21509523
• SMILES: S(=O)(=O)(N1CC(Cn2nnc(c2)C(N)(CC)CC)CCC1)N(C)C
• Canonical SMILES: CCC(c1nnn(c1)CC1CCCN(C1)S(=O)(=O)N(C)C)(CC)N
• InChI: InChI=1S/C15H30N6O2S/c1-5-15(16,6-2)14-12-20(18-17-14)10-13-8-7-9-21(11-13)24(22,23)19(3)4/h12-13H,5-11,16H2,1-4H3
• InChIKey: JUDYPEUDEHNBTB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.3506994
• LogD (pH = 7.4): -0.95087016
• Log P: 0.51623976
• 摩尔折射率: 106.1354 cm^3
• 极化性: 37.859985 Å^3
• 极化表面积: 97.35 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: 7
• 质子供体: 1
• Log P: -0.23
• LOG S: -1.92
• 极化表面积: 97.35 Å^2
• 可自由旋转的化学键: 5