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

• ChemBase编号: 700758
• 分子式: C17H27N3O2
• 平均质量: 305.41518
• 单一同位素质量: 305.21032712
• SMILES: c1(cn(c(c1)CN1CCC(N2CCOCC2)CC1)C)C(=O)C
• Canonical SMILES: CC(=O)c1cc(n(c1)C)CN1CCC(CC1)N1CCOCC1
• InChI: InChI=1S/C17H27N3O2/c1-14(21)15-11-17(18(2)12-15)13-19-5-3-16(4-6-19)20-7-9-22-10-8-20/h11-12,16H,3-10,13H2,1-2H3
• InChIKey: JAJRICCCJLHIPO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.896891
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.0304527
• LogD (pH = 7.4): -0.059307393
• Log P: 0.50415707
• 摩尔折射率: 89.0621 cm^3
• 极化性: 34.23544 Å^3
• 极化表面积: 37.71 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: 0.13
• LOG S: -0.53
• 极化表面积: 37.71 Å^2
• 可自由旋转的化学键: 4