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

• ChemBase编号: 639579
• 分子式: C26H31N5O
• 平均质量: 429.55724
• 单一同位素质量: 429.25286064
• SMILES: N1(C(=O)c2cc(c3ncc[nH]3)ccc2)CC(N2CCN(c3c(C)cccc3)CC2)CCC1
• Canonical SMILES: O=C(c1cccc(c1)c1ncc[nH]1)N1CCCC(C1)N1CCN(CC1)c1ccccc1C
• InChI: InChI=1S/C26H31N5O/c1-20-6-2-3-10-24(20)30-16-14-29(15-17-30)23-9-5-13-31(19-23)26(32)22-8-4-7-21(18-22)25-27-11-12-28-25/h2-4,6-8,10-12,18,23H,5,9,13-17,19H2,1H3,(H,27,28)
• InChIKey: XVGVGMUEZNBOEH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 55.47 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 1
• Log P: 3.04
• LOG S: -5.88

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 12.624122
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2424687
• LogD (pH = 7.4): 3.5067377
• Log P: 3.9134088
• 摩尔折射率: 139.8063 cm^3
• 极化性: 49.398792 Å^3
• 极化表面积: 55.47 Å^2