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

• ChemBase编号: 486975
• 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(ccc(c2)F)OC)CCC1)C
• Canonical SMILES: COc1ccc(cc1CN1CCCC(C1)c1nnc(n1C)Cn1cncc1)F
• InChI: InChI=1S/C20H25FN6O/c1-25-19(13-27-9-7-22-14-27)23-24-20(25)15-4-3-8-26(11-15)12-16-10-17(21)5-6-18(16)28-2/h5-7,9-10,14-15H,3-4,8,11-13H2,1-2H3
• InChIKey: RAYSUUGNZKUFOA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(5-fluoro-2-methoxyphenyl)methyl]-3-[5-(1H-imidazol-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]piperidine
• IUPAC传统名: 1-[(5-fluoro-2-methoxyphenyl)methyl]-3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidine
• 别名: 1-(5-fluoro-2-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): -1.3966519
• LogD (pH = 7.4): 0.8163361
• Log P: 1.4959476
• 摩尔折射率: 107.222 cm^3
• 极化性: 39.754387 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: 1.53
• LOG S: -2.3
• 极化表面积: 61.0 Å^2
• 可自由旋转的化学键: 6