1-[4-(1-methyl-1H-imidazol-2-yl)piperidin-1-yl]-2-[4-(3-methylphenyl)piperazin-1-yl]ethan-1-one

• ChemBase编号: 601305
• 分子式: C22H31N5O
• 平均质量: 381.51444
• 单一同位素质量: 381.25286064
• SMILES: c1(n(ccn1)C)C1CCN(C(=O)CN2CCN(c3cc(ccc3)C)CC2)CC1
• Canonical SMILES: Cc1cccc(c1)N1CCN(CC1)CC(=O)N1CCC(CC1)c1nccn1C
• InChI: InChI=1S/C22H31N5O/c1-18-4-3-5-20(16-18)26-14-12-25(13-15-26)17-21(28)27-9-6-19(7-10-27)22-23-8-11-24(22)2/h3-5,8,11,16,19H,6-7,9-10,12-15,17H2,1-2H3
• InChIKey: JKIYITLXLVUJEE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(1-methyl-1H-imidazol-2-yl)piperidin-1-yl]-2-[4-(3-methylphenyl)piperazin-1-yl]ethan-1-one
• IUPAC传统名: 1-[4-(1-methylimidazol-2-yl)piperidin-1-yl]-2-[4-(3-methylphenyl)piperazin-1-yl]ethanone
• 别名: 1-{2-[4-(1-methyl-1H-imidazol-2-yl)piperidin-1-yl]-2-oxoethyl}-4-(3-methylphenyl)piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.11234476
• LogD (pH = 7.4): 1.9419264
• Log P: 2.0581963
• 摩尔折射率: 113.3665 cm^3
• 极化性: 42.936592 Å^3
• 极化表面积: 44.61 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: 2.27
• LOG S: -3.92
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 4