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

• ChemBase编号: 784748
• 分子式: C21H25FN6
• 平均质量: 380.4618032
• 单一同位素质量: 380.21247305
• SMILES: n1(c(nnc1C1CCN(Cc2ccc(F)cc2)CC1)Cn1cncc1)C1CC1
• Canonical SMILES: Fc1ccc(cc1)CN1CCC(CC1)c1nnc(n1C1CC1)Cn1cncc1
• InChI: InChI=1S/C21H25FN6/c22-18-3-1-16(2-4-18)13-26-10-7-17(8-11-26)21-25-24-20(28(21)19-5-6-19)14-27-12-9-23-15-27/h1-4,9,12,15,17,19H,5-8,10-11,13-14H2
• InChIKey: KHSLGFQKFMMWFN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.1392323
• LogD (pH = 7.4): 1.0974294
• Log P: 1.9632759
• 摩尔折射率: 108.124 cm^3
• 极化性: 40.17151 Å^3
• 极化表面积: 51.77 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: 4
• 质子供体: 0
• Log P: 1.41
• LOG S: -2.17
• 极化表面积: 51.77 Å^2
• 可自由旋转的化学键: 6