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

• ChemBase编号: 355034
• 分子式: C19H21FN6O
• 平均质量: 368.4080432
• 单一同位素质量: 368.17608754
• SMILES: n1(c(nnc1Cn1cncc1)C1CN(C(=O)c2cc(F)ccc2)CCC1)C
• Canonical SMILES: Fc1cccc(c1)C(=O)N1CCCC(C1)c1nnc(n1C)Cn1cncc1
• InChI: InChI=1S/C19H21FN6O/c1-24-17(12-25-9-7-21-13-25)22-23-18(24)15-5-3-8-26(11-15)19(27)14-4-2-6-16(20)10-14/h2,4,6-7,9-10,13,15H,3,5,8,11-12H2,1H3
• InChIKey: YQBVSWOXSKVVNS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-fluorobenzoyl)-3-[5-(1H-imidazol-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]piperidine
• IUPAC传统名: 1-(3-fluorobenzoyl)-3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidine
• 别名: 1-(3-fluorobenzoyl)-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: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.4847434
• LogD (pH = 7.4): 0.94950515
• Log P: 1.0102146
• 摩尔折射率: 101.0879 cm^3
• 极化性: 36.815838 Å^3
• 极化表面积: 68.84 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: 4
• 质子供体: 0
• Log P: 0.37
• LOG S: -2.2
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 4