1-methyl-4-[1-methyl-2-(morpholin-4-yl)-1H-1,3-benzodiazole-5-carbonyl]piperazin-2-one

• ChemBase编号: 830532
• 分子式: C18H23N5O3
• 平均质量: 357.40692
• 单一同位素质量: 357.18008962
• SMILES: c1(nc2c(n1C)ccc(C(=O)N1CC(=O)N(CC1)C)c2)N1CCOCC1
• Canonical SMILES: O=C1CN(CCN1C)C(=O)c1ccc2c(c1)nc(n2C)N1CCOCC1
• InChI: InChI=1S/C18H23N5O3/c1-20-5-6-23(12-16(20)24)17(25)13-3-4-15-14(11-13)19-18(21(15)2)22-7-9-26-10-8-22/h3-4,11H,5-10,12H2,1-2H3
• InChIKey: FECZBHAVOZONCL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-[1-methyl-2-(morpholin-4-yl)-1H-1,3-benzodiazole-5-carbonyl]piperazin-2-one
• IUPAC传统名: 1-methyl-4-[1-methyl-2-(morpholin-4-yl)-1,3-benzodiazole-5-carbonyl]piperazin-2-one
• 别名: 1-methyl-4-{[1-methyl-2-(4-morpholinyl)-1H-benzimidazol-5-yl]carbonyl}-2-piperazinone

理论计算性质

JChem

• Acid pKa: 18.485413
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.15143093
• LogD (pH = 7.4): 0.29954097
• Log P: 0.30183378
• 摩尔折射率: 97.4446 cm^3
• 极化性: 37.410145 Å^3
• 极化表面积: 70.91 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: 4
• 质子供体: 0
• Log P: -1.19
• LOG S: -2.1
• 极化表面积: 70.91 Å^2
• 可自由旋转的化学键: 2