2-methyl-5-[4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazine-1-carbonyl]-1H-1,3-benzodiazole

• ChemBase编号: 375293
• 分子式: C23H26N4O
• 平均质量: 374.47874
• 单一同位素质量: 374.21066147
• SMILES: n1c([nH]c2c1cc(C(=O)N1CCN(C3Cc4c(CC3)cccc4)CC1)cc2)C
• Canonical SMILES: O=C(c1ccc2c(c1)nc([nH]2)C)N1CCN(CC1)C1CCc2c(C1)cccc2
• InChI: InChI=1S/C23H26N4O/c1-16-24-21-9-7-19(15-22(21)25-16)23(28)27-12-10-26(11-13-27)20-8-6-17-4-2-3-5-18(17)14-20/h2-5,7,9,15,20H,6,8,10-14H2,1H3,(H,24,25)
• InChIKey: LRXIOTTZKQCNDT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-5-[4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazine-1-carbonyl]-1H-1,3-benzodiazole
• IUPAC传统名: 2-methyl-5-[4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazine-1-carbonyl]-1H-1,3-benzodiazole
• 别名: 2-methyl-5-{[4-(1,2,3,4-tetrahydro-2-naphthalenyl)-1-piperazinyl]carbonyl}-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 12.202939
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.7590746
• LogD (pH = 7.4): 2.6736233
• Log P: 3.0850394
• 摩尔折射率: 111.2795 cm^3
• 极化性: 43.50712 Å^3
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.28
• LOG S: -3.88
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 2