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

• ChemBase编号: 759665
• 分子式: C17H22ClFN4O
• 平均质量: 352.8341832
• 单一同位素质量: 352.14661724
• SMILES: n1(c(nn(c1=O)C)C1CN(Cc2c(cc(cc2)F)Cl)CCC1)CC
• Canonical SMILES: CCn1c(nn(c1=O)C)C1CCCN(C1)Cc1ccc(cc1Cl)F
• InChI: InChI=1S/C17H22ClFN4O/c1-3-23-16(20-21(2)17(23)24)13-5-4-8-22(11-13)10-12-6-7-14(19)9-15(12)18/h6-7,9,13H,3-5,8,10-11H2,1-2H3
• InChIKey: XVZCYEFEGPGMJD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[(2-chloro-4-fluorophenyl)methyl]piperidin-3-yl}-4-ethyl-1-methyl-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 5-{1-[(2-chloro-4-fluorophenyl)methyl]piperidin-3-yl}-4-ethyl-2-methyl-1,2,4-triazol-3-one
• 别名: 5-[1-(2-chloro-4-fluorobenzyl)piperidin-3-yl]-4-ethyl-2-methyl-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.0517032
• LogD (pH = 7.4): 3.2633178
• Log P: 3.3580546
• 摩尔折射率: 92.9137 cm^3
• 极化性: 35.30816 Å^3
• 极化表面积: 39.15 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: 0.85
• LOG S: -2.5
• 极化表面积: 43.06 Å^2
• 可自由旋转的化学键: 4