1-{1-[(3-methylpyridin-2-yl)methyl]piperidin-4-yl}pyrrolidin-2-one

• ChemBase编号: 426568
• 分子式: C16H23N3O
• 平均质量: 273.37332
• 单一同位素质量: 273.18411237
• SMILES: N1(C(=O)CCC1)C1CCN(Cc2ncccc2C)CC1
• Canonical SMILES: O=C1CCCN1C1CCN(CC1)Cc1ncccc1C
• InChI: InChI=1S/C16H23N3O/c1-13-4-2-8-17-15(13)12-18-10-6-14(7-11-18)19-9-3-5-16(19)20/h2,4,8,14H,3,5-7,9-12H2,1H3
• InChIKey: QHQUGUVEMQPKDI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[(3-methylpyridin-2-yl)methyl]piperidin-4-yl}pyrrolidin-2-one
• IUPAC传统名: 1-{1-[(3-methylpyridin-2-yl)methyl]piperidin-4-yl}pyrrolidin-2-one
• 别名: 1-{1-[(3-methylpyridin-2-yl)methyl]piperidin-4-yl}pyrrolidin-2-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.136808
• LogD (pH = 7.4): 0.46305737
• Log P: 0.77256685
• 摩尔折射率: 79.5804 cm^3
• 极化性: 30.884068 Å^3
• 极化表面积: 36.44 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: 3
• 质子供体: 0
• Log P: 0.59
• LOG S: -0.4
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 3