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

• ChemBase编号: 379460
• 分子式: C21H29N5O
• 平均质量: 367.48786
• 单一同位素质量: 367.23721057
• SMILES: N1(C(=O)Cn2cncc2)CC(N2CCN(c3c(C)cccc3)CC2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)N1CCN(CC1)c1ccccc1C)Cn1cncc1
• InChI: InChI=1S/C21H29N5O/c1-18-5-2-3-7-20(18)25-13-11-24(12-14-25)19-6-4-9-26(15-19)21(27)16-23-10-8-22-17-23/h2-3,5,7-8,10,17,19H,4,6,9,11-16H2,1H3
• InChIKey: RGSWXCGIULFGMQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1H-imidazol-1-yl)-1-{3-[4-(2-methylphenyl)piperazin-1-yl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 2-(imidazol-1-yl)-1-{3-[4-(2-methylphenyl)piperazin-1-yl]piperidin-1-yl}ethanone
• 别名: 1-[1-(1H-imidazol-1-ylacetyl)-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): -0.71953547
• LogD (pH = 7.4): 1.4336321
• Log P: 1.9327149
• 摩尔折射率: 108.4298 cm^3
• 极化性: 41.17542 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: 4
• 质子供体: 0
• Log P: 1.58
• LOG S: -2.71
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 4