5-(4-ethylpiperazine-1-carbonyl)-1-methyl-2-(morpholin-4-yl)-1H-1,3-benzodiazole

• ChemBase编号: 416019
• 分子式: C19H27N5O2
• 平均质量: 357.44998
• 单一同位素质量: 357.21647513
• SMILES: c1(nc2c(n1C)ccc(C(=O)N1CCN(CC1)CC)c2)N1CCOCC1
• Canonical SMILES: CCN1CCN(CC1)C(=O)c1ccc2c(c1)nc(n2C)N1CCOCC1
• InChI: InChI=1S/C19H27N5O2/c1-3-22-6-8-23(9-7-22)18(25)15-4-5-17-16(14-15)20-19(21(17)2)24-10-12-26-13-11-24/h4-5,14H,3,6-13H2,1-2H3
• InChIKey: GUINPZRAVMTMFJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(4-ethylpiperazine-1-carbonyl)-1-methyl-2-(morpholin-4-yl)-1H-1,3-benzodiazole
• IUPAC传统名: 5-(4-ethylpiperazine-1-carbonyl)-1-methyl-2-(morpholin-4-yl)-1,3-benzodiazole
• 别名: 5-[(4-ethyl-1-piperazinyl)carbonyl]-1-methyl-2-(4-morpholinyl)-1H-benzimidazole

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.12839341
• LogD (pH = 7.4): 1.3963335
• Log P: 1.5588934
• 摩尔折射率: 102.5121 cm^3
• 极化性: 39.54755 Å^3
• 极化表面积: 53.84 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: 0
• Log P: 0.32
• LOG S: -3.39
• 极化表面积: 53.84 Å^2
• 可自由旋转的化学键: 3