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

• ChemBase编号: 580335
• 分子式: C16H26N6O2S
• 平均质量: 366.48164
• 单一同位素质量: 366.1837951
• SMILES: n1(c(nnc1Cn1cncc1)C1CN(S(=O)(=O)CCCC)CCC1)C
• Canonical SMILES: CCCCS(=O)(=O)N1CCCC(C1)c1nnc(n1C)Cn1cncc1
• InChI: InChI=1S/C16H26N6O2S/c1-3-4-10-25(23,24)22-8-5-6-14(11-22)16-19-18-15(20(16)2)12-21-9-7-17-13-21/h7,9,13-14H,3-6,8,10-12H2,1-2H3
• InChIKey: WICIIDSCVPTVHN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(butane-1-sulfonyl)-3-[5-(1H-imidazol-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]piperidine
• IUPAC传统名: 1-(butane-1-sulfonyl)-3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidine
• 别名: 1-(butylsulfonyl)-3-[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): -0.5410056
• LogD (pH = 7.4): -0.07624419
• Log P: -0.015534792
• 摩尔折射率: 97.7994 cm^3
• 极化性: 37.40722 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: 1.1
• LOG S: -2.81
• 极化表面积: 85.91 Å^2
• 可自由旋转的化学键: 6