1-[3-(3-fluorophenyl)phenyl]-N-[2-(1-methyl-1H-1,2,4-triazol-5-yl)ethyl]piperidin-4-amine

• ChemBase编号: 864285
• 分子式: C22H26FN5
• 平均质量: 379.4737432
• 单一同位素质量: 379.21722408
• SMILES: n1c(n(nc1)C)CCNC1CCN(c2cc(c3cc(F)ccc3)ccc2)CC1
• Canonical SMILES: Fc1cccc(c1)c1cccc(c1)N1CCC(CC1)NCCc1ncnn1C
• InChI: InChI=1S/C22H26FN5/c1-27-22(25-16-26-27)8-11-24-20-9-12-28(13-10-20)21-7-3-5-18(15-21)17-4-2-6-19(23)14-17/h2-7,14-16,20,24H,8-13H2,1H3
• InChIKey: RLZCVKVMONTGAB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(3-fluorophenyl)phenyl]-N-[2-(1-methyl-1H-1,2,4-triazol-5-yl)ethyl]piperidin-4-amine
• IUPAC传统名: 1-[3-(3-fluorophenyl)phenyl]-N-[2-(2-methyl-1,2,4-triazol-3-yl)ethyl]piperidin-4-amine
• 别名: 1-(3'-fluoro-3-biphenylyl)-N-[2-(1-methyl-1H-1,2,4-triazol-5-yl)ethyl]-4-piperidinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.07184296
• LogD (pH = 7.4): 1.0194832
• Log P: 3.290968
• 摩尔折射率: 122.7121 cm^3
• 极化性: 42.95763 Å^3
• 极化表面积: 45.98 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: 3
• 质子供体: 1
• Log P: 3.19
• LOG S: -3.69
• 极化表面积: 45.98 Å^2
• 可自由旋转的化学键: 6