[(5-{1-[(4-chloro-3-fluorophenyl)methyl]piperidin-3-yl}-4-methyl-4H-1,2,4-triazol-3-yl)methyl]dimethylamine

• ChemBase编号: 690714
• 分子式: C18H25ClFN5
• 平均质量: 365.8760032
• 单一同位素质量: 365.17825173
• SMILES: n1(c(nnc1CN(C)C)C1CN(Cc2cc(c(cc2)Cl)F)CCC1)C
• Canonical SMILES: CN(Cc1nnc(n1C)C1CCCN(C1)Cc1ccc(c(c1)F)Cl)C
• InChI: InChI=1S/C18H25ClFN5/c1-23(2)12-17-21-22-18(24(17)3)14-5-4-8-25(11-14)10-13-6-7-15(19)16(20)9-13/h6-7,9,14H,4-5,8,10-12H2,1-3H3
• InChIKey: MJBRUOAKMKDWBK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(5-{1-[(4-chloro-3-fluorophenyl)methyl]piperidin-3-yl}-4-methyl-4H-1,2,4-triazol-3-yl)methyl]dimethylamine
• IUPAC传统名: [(5-{1-[(4-chloro-3-fluorophenyl)methyl]piperidin-3-yl}-4-methyl-1,2,4-triazol-3-yl)methyl]dimethylamine
• 别名: ({5-[1-(4-chloro-3-fluorobenzyl)piperidin-3-yl]-4-methyl-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): -0.75758165
• LogD (pH = 7.4): 1.9189823
• Log P: 2.3693812
• 摩尔折射率: 101.6422 cm^3
• 极化性: 37.99909 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: 2.51
• LOG S: -3.0
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 5