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

• ChemBase编号: 354183
• 分子式: C21H25FN6
• 平均质量: 380.4618032
• 单一同位素质量: 380.21247305
• SMILES: n1(c(nnc1C1CCN(Cc2cc(F)ccc2)CC1)Cn1cncc1)C1CC1
• Canonical SMILES: Fc1cccc(c1)CN1CCC(CC1)c1nnc(n1C1CC1)Cn1cncc1
• InChI: InChI=1S/C21H25FN6/c22-18-3-1-2-16(12-18)13-26-9-6-17(7-10-26)21-25-24-20(28(21)19-4-5-19)14-27-11-8-23-15-27/h1-3,8,11-12,15,17,19H,4-7,9-10,13-14H2
• InChIKey: KRFQDUYPFIBOSY-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-[(3-fluorophenyl)methyl]piperidine
• IUPAC传统名: 4-[4-cyclopropyl-5-(imidazol-1-ylmethyl)-1,2,4-triazol-3-yl]-1-[(3-fluorophenyl)methyl]piperidine
• 别名: 4-[4-cyclopropyl-5-(1H-imidazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-(3-fluorobenzyl)piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.1236073
• LogD (pH = 7.4): 1.1123157
• Log P: 1.9632759
• 摩尔折射率: 108.124 cm^3
• 极化性: 40.171494 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