[(4-cyclopropyl-5-{1-[(2-fluoro-4-methylphenyl)methyl]piperidin-4-yl}-4H-1,2,4-triazol-3-yl)methyl]dimethylamine

• ChemBase编号: 535124
• 分子式: C21H30FN5
• 平均质量: 371.4948032
• 单一同位素质量: 371.24852421
• SMILES: n1(c(nnc1C1CCN(Cc2c(cc(cc2)C)F)CC1)CN(C)C)C1CC1
• Canonical SMILES: CN(Cc1nnc(n1C1CC1)C1CCN(CC1)Cc1ccc(cc1F)C)C
• InChI: InChI=1S/C21H30FN5/c1-15-4-5-17(19(22)12-15)13-26-10-8-16(9-11-26)21-24-23-20(14-25(2)3)27(21)18-6-7-18/h4-5,12,16,18H,6-11,13-14H2,1-3H3
• InChIKey: HBMQUVGBIGYEBD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(4-cyclopropyl-5-{1-[(2-fluoro-4-methylphenyl)methyl]piperidin-4-yl}-4H-1,2,4-triazol-3-yl)methyl]dimethylamine
• IUPAC传统名: [(4-cyclopropyl-5-{1-[(2-fluoro-4-methylphenyl)methyl]piperidin-4-yl}-1,2,4-triazol-3-yl)methyl]dimethylamine
• 别名: ({4-cyclopropyl-5-[1-(2-fluoro-4-methylbenzyl)piperidin-4-yl]-4H-1,2,4-triazol-3-yl}methyl)dimethylamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.8849368
• LogD (pH = 7.4): 1.8857858
• Log P: 2.588415
• 摩尔折射率: 109.2438 cm^3
• 极化性: 40.80219 Å^3
• 极化表面积: 37.19 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: 4
• 质子供体: 0
• Log P: 2.14
• LOG S: -2.73
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 6