1-(butane-1-sulfonyl)-4-[5-(1H-imidazol-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]piperidine

• ChemBase编号: 481249
• 分子式: C16H26N6O2S
• 平均质量: 366.48164
• 单一同位素质量: 366.1837951
• SMILES: n1(c(nnc1C1CCN(S(=O)(=O)CCCC)CC1)Cn1cncc1)C
• Canonical SMILES: CCCCS(=O)(=O)N1CCC(CC1)c1nnc(n1C)Cn1cncc1
• InChI: InChI=1S/C16H26N6O2S/c1-3-4-11-25(23,24)22-8-5-14(6-9-22)16-19-18-15(20(16)2)12-21-10-7-17-13-21/h7,10,13-14H,3-6,8-9,11-12H2,1-2H3
• InChIKey: KZEBIBCGDGTUQX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(butane-1-sulfonyl)-4-[5-(1H-imidazol-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]piperidine
• IUPAC传统名: 1-(butane-1-sulfonyl)-4-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidine
• 别名: 1-(butylsulfonyl)-4-[5-(1H-imidazol-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]piperidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.6969212
• LogD (pH = 7.4): -0.23215175
• Log P: -0.17144226
• 摩尔折射率: 97.9534 cm^3
• 极化性: 37.4073 Å^3
• 极化表面积: 85.91 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.05
• LOG S: -2.77
• 极化表面积: 85.91 Å^2
• 可自由旋转的化学键: 6