1-{[1-(2,6-dimethoxypyridine-3-carbonyl)piperidin-4-yl]methyl}pyrrolidin-2-one

• ChemBase编号: 753759
• 分子式: C18H25N3O4
• 平均质量: 347.4088
• 单一同位素质量: 347.1845063
• SMILES: c1(C(=O)N2CCC(CN3C(=O)CCC3)CC2)c(nc(cc1)OC)OC
• Canonical SMILES: COc1nc(OC)ccc1C(=O)N1CCC(CC1)CN1CCCC1=O
• InChI: InChI=1S/C18H25N3O4/c1-24-15-6-5-14(17(19-15)25-2)18(23)20-10-7-13(8-11-20)12-21-9-3-4-16(21)22/h5-6,13H,3-4,7-12H2,1-2H3
• InChIKey: KHQBVXJRWXLUNW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[1-(2,6-dimethoxypyridine-3-carbonyl)piperidin-4-yl]methyl}pyrrolidin-2-one
• IUPAC传统名: 1-{[1-(2,6-dimethoxypyridine-3-carbonyl)piperidin-4-yl]methyl}pyrrolidin-2-one
• 别名: 1-({1-[(2,6-dimethoxy-3-pyridinyl)carbonyl]-4-piperidinyl}methyl)-2-pyrrolidinone

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.8684393
• LogD (pH = 7.4): 0.8684425
• Log P: 0.86844254
• 摩尔折射率: 93.7619 cm^3
• 极化性: 35.531452 Å^3
• 极化表面积: 71.97 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: 5
• 质子供体: 0
• Log P: 1.46
• LOG S: -2.98
• 极化表面积: 71.97 Å^2
• 可自由旋转的化学键: 5