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

• ChemBase编号: 403648
• 分子式: C20H30FN5O
• 平均质量: 375.4835032
• 单一同位素质量: 375.24343883
• SMILES: n1(c(nnc1C1CCN(Cc2cc(c(cc2)OC)F)CC1)CN(C)C)CC
• Canonical SMILES: COc1ccc(cc1F)CN1CCC(CC1)c1nnc(n1CC)CN(C)C
• InChI: InChI=1S/C20H30FN5O/c1-5-26-19(14-24(2)3)22-23-20(26)16-8-10-25(11-9-16)13-15-6-7-18(27-4)17(21)12-15/h6-7,12,16H,5,8-11,13-14H2,1-4H3
• InChIKey: VTRAHWPBLIHKNE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.5443807
• LogD (pH = 7.4): 1.206195
• Log P: 1.8085657
• 摩尔折射率: 108.2032 cm^3
• 极化性: 40.451027 Å^3
• 极化表面积: 46.42 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.1
• LOG S: -2.72
• 极化表面积: 46.42 Å^2
• 可自由旋转的化学键: 7