1-{1-[(1-ethyl-1H-imidazol-2-yl)methyl]piperidin-3-yl}-4-(2-methylphenyl)piperazine

• ChemBase编号: 554104
• 分子式: C22H33N5
• 平均质量: 367.53092
• 单一同位素质量: 367.27359608
• SMILES: c1(n(ccn1)CC)CN1CC(N2CCN(c3c(C)cccc3)CC2)CCC1
• Canonical SMILES: CCn1ccnc1CN1CCCC(C1)N1CCN(CC1)c1ccccc1C
• InChI: InChI=1S/C22H33N5/c1-3-25-12-10-23-22(25)18-24-11-6-8-20(17-24)26-13-15-27(16-14-26)21-9-5-4-7-19(21)2/h4-5,7,9-10,12,20H,3,6,8,11,13-18H2,1-2H3
• InChIKey: UVGGWTOKORHPOK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[(1-ethyl-1H-imidazol-2-yl)methyl]piperidin-3-yl}-4-(2-methylphenyl)piperazine
• IUPAC传统名: 1-{1-[(1-ethylimidazol-2-yl)methyl]piperidin-3-yl}-4-(2-methylphenyl)piperazine
• 别名: 1-{1-[(1-ethyl-1H-imidazol-2-yl)methyl]-3-piperidinyl}-4-(2-methylphenyl)piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.012351897
• LogD (pH = 7.4): 2.1395786
• Log P: 3.1856933
• 摩尔折射率: 113.3479 cm^3
• 极化性: 43.27511 Å^3
• 极化表面积: 27.54 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: 2.78
• LOG S: -3.09
• 极化表面积: 27.54 Å^2
• 可自由旋转的化学键: 4