1-{4-[(4-chlorophenyl)methyl]piperazin-1-yl}-3-(4-methyl-4H-1,2,4-triazol-3-yl)propan-1-one

• ChemBase编号: 345557
• 分子式: C17H22ClN5O
• 平均质量: 347.84248
• 单一同位素质量: 347.15128803
• SMILES: n1(c(nnc1)CCC(=O)N1CCN(Cc2ccc(Cl)cc2)CC1)C
• Canonical SMILES: Clc1ccc(cc1)CN1CCN(CC1)C(=O)CCc1nncn1C
• InChI: InChI=1S/C17H22ClN5O/c1-21-13-19-20-16(21)6-7-17(24)23-10-8-22(9-11-23)12-14-2-4-15(18)5-3-14/h2-5,13H,6-12H2,1H3
• InChIKey: CKGDHPPBGPYEJW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(4-chlorophenyl)methyl]piperazin-1-yl}-3-(4-methyl-4H-1,2,4-triazol-3-yl)propan-1-one
• IUPAC传统名: 1-{4-[(4-chlorophenyl)methyl]piperazin-1-yl}-3-(4-methyl-1,2,4-triazol-3-yl)propan-1-one
• 别名: 1-(4-chlorobenzyl)-4-[3-(4-methyl-4H-1,2,4-triazol-3-yl)propanoyl]piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.1660667
• LogD (pH = 7.4): 0.85958385
• Log P: 0.8819746
• 摩尔折射率: 96.5428 cm^3
• 极化性: 36.23479 Å^3
• 极化表面积: 54.26 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: 1.23
• LOG S: -2.79
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 5