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

• ChemBase编号: 556840
• 分子式: C17H22ClN5O
• 平均质量: 347.84248
• 单一同位素质量: 347.15128803
• SMILES: n1cnn(c1)CCCC(=O)N1CCN(Cc2ccc(Cl)cc2)CC1
• Canonical SMILES: Clc1ccc(cc1)CN1CCN(CC1)C(=O)CCCn1cncn1
• InChI: InChI=1S/C17H22ClN5O/c18-16-5-3-15(4-6-16)12-21-8-10-22(11-9-21)17(24)2-1-7-23-14-19-13-20-23/h3-6,13-14H,1-2,7-12H2
• InChIKey: ZVMRSTCYVODHMV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.81831115
• LogD (pH = 7.4): 1.5118988
• Log P: 1.5342903
• 摩尔折射率: 106.7576 cm^3
• 极化性: 36.305252 Å^3
• 极化表面积: 54.26 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: 4
• 质子供体: 0
• Log P: 1.2
• LOG S: -2.76
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 6