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

• ChemBase编号: 343539
• 分子式: C19H25ClN4O
• 平均质量: 360.881
• 单一同位素质量: 360.17168912
• SMILES: N1(C(=O)CCCn2c(ncc2)C)CCN(Cc2ccc(Cl)cc2)CC1
• Canonical SMILES: Clc1ccc(cc1)CN1CCN(CC1)C(=O)CCCn1ccnc1C
• InChI: InChI=1S/C19H25ClN4O/c1-16-21-8-10-23(16)9-2-3-19(25)24-13-11-22(12-14-24)15-17-4-6-18(20)7-5-17/h4-8,10H,2-3,9,11-15H2,1H3
• InChIKey: IJBHNGCBRMUFFR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.29257706
• LogD (pH = 7.4): 1.7537653
• Log P: 2.0212207
• 摩尔折射率: 100.9723 cm^3
• 极化性: 38.941025 Å^3
• 极化表面积: 41.37 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: 3
• 质子供体: 0
• Log P: 1.93
• LOG S: -3.48
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 6