1-(1-methyl-5-{[2-(pyridin-3-yl)morpholin-4-yl]methyl}-1H-pyrrol-3-yl)ethan-1-one

• ChemBase编号: 829861
• 分子式: C17H21N3O2
• 平均质量: 299.36754
• 单一同位素质量: 299.16337693
• SMILES: c1(cn(c(c1)CN1CC(c2cnccc2)OCC1)C)C(=O)C
• Canonical SMILES: Cn1cc(cc1CN1CCOC(C1)c1cccnc1)C(=O)C
• InChI: InChI=1S/C17H21N3O2/c1-13(21)15-8-16(19(2)10-15)11-20-6-7-22-17(12-20)14-4-3-5-18-9-14/h3-5,8-10,17H,6-7,11-12H2,1-2H3
• InChIKey: XVAJYCZQJJGEGV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-methyl-5-{[2-(pyridin-3-yl)morpholin-4-yl]methyl}-1H-pyrrol-3-yl)ethan-1-one
• IUPAC传统名: 1-(1-methyl-5-{[2-(pyridin-3-yl)morpholin-4-yl]methyl}pyrrol-3-yl)ethanone
• 别名: 1-{1-methyl-5-[(2-pyridin-3-ylmorpholin-4-yl)methyl]-1H-pyrrol-3-yl}ethanone

理论计算性质

JChem

• Acid pKa: 15.896888
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.7103116
• LogD (pH = 7.4): 1.0376711
• Log P: 1.0439187
• 摩尔折射率: 85.7369 cm^3
• 极化性: 32.919567 Å^3
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.12
• LOG S: 0.52
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 4