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

• ChemBase编号: 564079
• 分子式: C20H25FN6O
• 平均质量: 384.4505032
• 单一同位素质量: 384.20738767
• SMILES: n1(c(nnc1Cn1cncc1)C1CN(Cc2c(cc(cc2)OC)F)CCC1)C
• Canonical SMILES: COc1ccc(c(c1)F)CN1CCCC(C1)c1nnc(n1C)Cn1cncc1
• InChI: InChI=1S/C20H25FN6O/c1-25-19(13-27-9-7-22-14-27)23-24-20(25)16-4-3-8-26(12-16)11-15-5-6-17(28-2)10-18(15)21/h5-7,9-10,14,16H,3-4,8,11-13H2,1-2H3
• InChIKey: OJMZKIIDVIFHCF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-fluoro-4-methoxyphenyl)methyl]-3-[5-(1H-imidazol-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]piperidine
• IUPAC传统名: 1-[(2-fluoro-4-methoxyphenyl)methyl]-3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidine
• 别名: 1-(2-fluoro-4-methoxybenzyl)-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): -1.3800782
• LogD (pH = 7.4): 0.8298536
• Log P: 1.4959476
• 摩尔折射率: 107.222 cm^3
• 极化性: 39.75419 Å^3
• 极化表面积: 61.0 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: 1.5
• LOG S: -2.28
• 极化表面积: 61.0 Å^2
• 可自由旋转的化学键: 6