3-{[4-(1-methyl-1H-1,3-benzodiazole-5-carbonyl)piperazin-1-yl]methyl}phenol

• ChemBase编号: 767046
• 分子式: C20H22N4O2
• 平均质量: 350.41428
• 单一同位素质量: 350.17427596
• SMILES: n1c2c(n(c1)C)ccc(C(=O)N1CCN(Cc3cc(O)ccc3)CC1)c2
• Canonical SMILES: Oc1cccc(c1)CN1CCN(CC1)C(=O)c1ccc2c(c1)ncn2C
• InChI: InChI=1S/C20H22N4O2/c1-22-14-21-18-12-16(5-6-19(18)22)20(26)24-9-7-23(8-10-24)13-15-3-2-4-17(25)11-15/h2-6,11-12,14,25H,7-10,13H2,1H3
• InChIKey: OKQOYGDSTTWNGA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[4-(1-methyl-1H-1,3-benzodiazole-5-carbonyl)piperazin-1-yl]methyl}phenol
• IUPAC传统名: 3-{[4-(1-methyl-1,3-benzodiazole-5-carbonyl)piperazin-1-yl]methyl}phenol
• 别名: 3-({4-[(1-methyl-1H-benzimidazol-5-yl)carbonyl]piperazin-1-yl}methyl)phenol

理论计算性质

JChem

• Acid pKa: 9.416525
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1851542
• LogD (pH = 7.4): 2.0156467
• Log P: 2.0491998
• 摩尔折射率: 101.3806 cm^3
• 极化性: 39.44497 Å^3
• 极化表面积: 61.6 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: 4
• 质子供体: 1
• Log P: 0.38
• LOG S: -1.5
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 3