3-(1-{2-methoxy-5H,6H,7H-cyclopenta[b]pyridine-3-carbonyl}piperidin-4-yl)-1,3-oxazolidin-2-one

• ChemBase编号: 697026
• 分子式: C18H23N3O4
• 平均质量: 345.39292
• 单一同位素质量: 345.16885623
• SMILES: c1(C(=O)N2CCC(N3C(=O)OCC3)CC2)c(nc2c(c1)CCC2)OC
• Canonical SMILES: COc1nc2CCCc2cc1C(=O)N1CCC(CC1)N1CCOC1=O
• InChI: InChI=1S/C18H23N3O4/c1-24-16-14(11-12-3-2-4-15(12)19-16)17(22)20-7-5-13(6-8-20)21-9-10-25-18(21)23/h11,13H,2-10H2,1H3
• InChIKey: RLIIDTMAHDSXGW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-{2-methoxy-5H,6H,7H-cyclopenta[b]pyridine-3-carbonyl}piperidin-4-yl)-1,3-oxazolidin-2-one
• IUPAC传统名: 3-(1-{2-methoxy-5H,6H,7H-cyclopenta[b]pyridine-3-carbonyl}piperidin-4-yl)-1,3-oxazolidin-2-one
• 别名: 3-{1-[(2-methoxy-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl)carbonyl]-4-piperidinyl}-1,3-oxazolidin-2-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.072888
• LogD (pH = 7.4): 1.0734135
• Log P: 1.0734203
• 摩尔折射率: 91.3839 cm^3
• 极化性: 34.67945 Å^3
• 极化表面积: 71.97 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.23
• LOG S: -2.77
• 极化表面积: 71.97 Å^2
• 可自由旋转的化学键: 3