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

• ChemBase编号: 698899
• 分子式: C21H30FN5
• 平均质量: 371.4948032
• 单一同位素质量: 371.24852421
• SMILES: c1(n(cnn1)C)CC1CCN(C2CCN(c3c(cc(cc3)F)C)CC2)CC1
• Canonical SMILES: Fc1ccc(c(c1)C)N1CCC(CC1)N1CCC(CC1)Cc1nncn1C
• InChI: InChI=1S/C21H30FN5/c1-16-13-18(22)3-4-20(16)27-11-7-19(8-12-27)26-9-5-17(6-10-26)14-21-24-23-15-25(21)2/h3-4,13,15,17,19H,5-12,14H2,1-2H3
• InChIKey: AHCLZOTVCHHUCV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-fluoro-2-methylphenyl)-4-{4-[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]piperidin-1-yl}piperidine
• IUPAC传统名: 1-(4-fluoro-2-methylphenyl)-4-{4-[(4-methyl-1,2,4-triazol-3-yl)methyl]piperidin-1-yl}piperidine
• 别名: 1'-(4-fluoro-2-methylphenyl)-4-[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]-1,4'-bipiperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.9225231
• LogD (pH = 7.4): 0.28562316
• Log P: 2.490342
• 摩尔折射率: 110.075 cm^3
• 极化性: 40.425575 Å^3
• 极化表面积: 37.19 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: 3
• 质子供体: 0
• Log P: 2.62
• LOG S: -3.13
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 4