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

• ChemBase编号: 501996
• 分子式: C21H28FN5O
• 平均质量: 385.4783232
• 单一同位素质量: 385.22778876
• SMILES: n1(c(nnc1C1CCN(C(=O)c2ccc(cc2)F)CC1)CN1CCCCC1)C
• Canonical SMILES: O=C(c1ccc(cc1)F)N1CCC(CC1)c1nnc(n1C)CN1CCCCC1
• InChI: InChI=1S/C21H28FN5O/c1-25-19(15-26-11-3-2-4-12-26)23-24-20(25)16-9-13-27(14-10-16)21(28)17-5-7-18(22)8-6-17/h5-8,16H,2-4,9-15H2,1H3
• InChIKey: BYZATWIETZASKB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-fluorobenzoyl)-4-[4-methyl-5-(piperidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine
• IUPAC传统名: 1-(4-fluorobenzoyl)-4-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine
• 别名: 1-(4-fluorobenzoyl)-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): 0.40474063
• LogD (pH = 7.4): 1.6975774
• Log P: 1.8163909
• 摩尔折射率: 109.4625 cm^3
• 极化性: 40.448376 Å^3
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.82
• LOG S: -3.56
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 4