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

• ChemBase编号: 535224
• 分子式: C22H32FN5
• 平均质量: 385.5213832
• 单一同位素质量: 385.26417427
• SMILES: n1(c(nnc1C1CCN(Cc2cc(c(cc2)F)C)CC1)CN1CCCCC1)C
• Canonical SMILES: Cn1c(nnc1C1CCN(CC1)Cc1ccc(c(c1)C)F)CN1CCCCC1
• InChI: InChI=1S/C22H32FN5/c1-17-14-18(6-7-20(17)23)15-28-12-8-19(9-13-28)22-25-24-21(26(22)2)16-27-10-4-3-5-11-27/h6-7,14,19H,3-5,8-13,15-16H2,1-2H3
• InChIKey: ORBYVEQJPLDAIJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-fluoro-3-methylphenyl)methyl]-4-[4-methyl-5-(piperidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine
• IUPAC传统名: 1-[(4-fluoro-3-methylphenyl)methyl]-4-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine
• 别名: 1-(4-fluoro-3-methylbenzyl)-4-[4-methyl-5-(piperidin-1-ylmethyl)-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): -1.1466883
• LogD (pH = 7.4): 1.9456806
• Log P: 2.9732165
• 摩尔折射率: 114.1746 cm^3
• 极化性: 42.644844 Å^3
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.43
• LOG S: -3.93
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 5