2-{1-methyl-4-[1-methyl-2-(morpholin-4-yl)-1H-1,3-benzodiazole-5-carbonyl]piperazin-2-yl}ethan-1-ol

• ChemBase编号: 640130
• 分子式: C20H29N5O3
• 平均质量: 387.47596
• 单一同位素质量: 387.22703981
• SMILES: c1(nc2c(n1C)ccc(C(=O)N1CC(N(CC1)C)CCO)c2)N1CCOCC1
• Canonical SMILES: OCCC1CN(CCN1C)C(=O)c1ccc2c(c1)nc(n2C)N1CCOCC1
• InChI: InChI=1S/C20H29N5O3/c1-22-6-7-25(14-16(22)5-10-26)19(27)15-3-4-18-17(13-15)21-20(23(18)2)24-8-11-28-12-9-24/h3-4,13,16,26H,5-12,14H2,1-2H3
• InChIKey: AHPBKNPEBZRDKL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• LOG S: -2.71
• 极化表面积: 74.07 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 1
• Log P: -0.73

JChem

• 摩尔折射率: 108.5914 cm^3
• 极化性: 42.014374 Å^3
• 极化表面积: 74.07 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 15.921756
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.9519073
• LogD (pH = 7.4): 0.5000366
• Log P: 0.6317103