1-(1-methyl-1H-pyrrol-2-yl)-2-[4-(pyridin-3-ylmethoxy)piperidin-1-yl]ethane-1,2-dione

• ChemBase编号: 842551
• 分子式: C18H21N3O3
• 平均质量: 327.37764
• 单一同位素质量: 327.15829155
• SMILES: C(=O)(C(=O)N1CCC(CC1)OCc1cnccc1)c1n(ccc1)C
• Canonical SMILES: O=C(C(=O)c1cccn1C)N1CCC(CC1)OCc1cccnc1
• InChI: InChI=1S/C18H21N3O3/c1-20-9-3-5-16(20)17(22)18(23)21-10-6-15(7-11-21)24-13-14-4-2-8-19-12-14/h2-5,8-9,12,15H,6-7,10-11,13H2,1H3
• InChIKey: VCKGBWKBJADAJZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-methyl-1H-pyrrol-2-yl)-2-[4-(pyridin-3-ylmethoxy)piperidin-1-yl]ethane-1,2-dione
• IUPAC传统名: 1-(1-methylpyrrol-2-yl)-2-[4-(pyridin-3-ylmethoxy)piperidin-1-yl]ethane-1,2-dione
• 别名: 1-(1-methyl-1H-pyrrol-2-yl)-2-oxo-2-[4-(pyridin-3-ylmethoxy)piperidin-1-yl]ethanone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.76229596
• LogD (pH = 7.4): 0.8216197
• Log P: 0.8224451
• 摩尔折射率: 90.3355 cm^3
• 极化性: 34.45977 Å^3
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -0.27
• LOG S: -1.37
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 5