2-{4-[(1-methyl-1H-imidazol-2-yl)methyl]piperazine-1-carbonyl}quinoline

• ChemBase编号: 596808
• 分子式: C19H21N5O
• 平均质量: 335.40294
• 单一同位素质量: 335.17461032
• SMILES: c1(n(ccn1)C)CN1CCN(C(=O)c2nc3c(cc2)cccc3)CC1
• Canonical SMILES: O=C(c1ccc2c(n1)cccc2)N1CCN(CC1)Cc1nccn1C
• InChI: InChI=1S/C19H21N5O/c1-22-9-8-20-18(22)14-23-10-12-24(13-11-23)19(25)17-7-6-15-4-2-3-5-16(15)21-17/h2-9H,10-14H2,1H3
• InChIKey: VOLMQXHKKSGGMW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(1-methyl-1H-imidazol-2-yl)methyl]piperazine-1-carbonyl}quinoline
• IUPAC传统名: 2-{4-[(1-methylimidazol-2-yl)methyl]piperazine-1-carbonyl}quinoline
• 别名: 2-({4-[(1-methyl-1H-imidazol-2-yl)methyl]-1-piperazinyl}carbonyl)quinoline

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.9698299
• LogD (pH = 7.4): 1.5448313
• Log P: 1.5647085
• 摩尔折射率: 96.3203 cm^3
• 极化性: 37.961765 Å^3
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.18
• LOG S: -2.29
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 3