1-(3-fluoro-4-methylbenzoyl)-4-[4-methyl-5-(1H-1,2,4-triazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine

• ChemBase编号: 430468
• 分子式: C19H22FN7O
• 平均质量: 383.4226832
• 单一同位素质量: 383.18698658
• SMILES: c1(n(c(nn1)C1CCN(C(=O)c2cc(c(cc2)C)F)CC1)C)Cn1ncnc1
• Canonical SMILES: O=C(c1ccc(c(c1)F)C)N1CCC(CC1)c1nnc(n1C)Cn1cncn1
• InChI: InChI=1S/C19H22FN7O/c1-13-3-4-15(9-16(13)20)19(28)26-7-5-14(6-8-26)18-24-23-17(25(18)2)10-27-12-21-11-22-27/h3-4,9,11-12,14H,5-8,10H2,1-2H3
• InChIKey: WXBKVWDBQUTMGN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-fluoro-4-methylbenzoyl)-4-[4-methyl-5-(1H-1,2,4-triazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine
• IUPAC传统名: 1-(3-fluoro-4-methylbenzoyl)-4-[4-methyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine
• 别名: 1-(3-fluoro-4-methylbenzoyl)-4-[4-methyl-5-(1H-1,2,4-triazol-1-ylmethyl)-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): 1.0034889
• LogD (pH = 7.4): 1.0038581
• Log P: 1.0038629
• 摩尔折射率: 116.5091 cm^3
• 极化性: 37.72531 Å^3
• 极化表面积: 81.73 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.13
• LOG S: -3.42
• 极化表面积: 81.73 Å^2
• 可自由旋转的化学键: 4