1-{1-[(6-methylquinolin-5-yl)methyl]piperidin-4-yl}pyrrolidin-2-one

• ChemBase编号: 417342
• 分子式: C20H25N3O
• 平均质量: 323.432
• 单一同位素质量: 323.19976244
• SMILES: N1(C(=O)CCC1)C1CCN(Cc2c3c(nccc3)ccc2C)CC1
• Canonical SMILES: O=C1CCCN1C1CCN(CC1)Cc1c(C)ccc2c1cccn2
• InChI: InChI=1S/C20H25N3O/c1-15-6-7-19-17(4-2-10-21-19)18(15)14-22-12-8-16(9-13-22)23-11-3-5-20(23)24/h2,4,6-7,10,16H,3,5,8-9,11-14H2,1H3
• InChIKey: NAGXINSQZNSBMZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[(6-methylquinolin-5-yl)methyl]piperidin-4-yl}pyrrolidin-2-one
• IUPAC传统名: 1-{1-[(6-methylquinolin-5-yl)methyl]piperidin-4-yl}pyrrolidin-2-one
• 别名: 1-{1-[(6-methylquinolin-5-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): -1.160861
• LogD (pH = 7.4): 0.40935215
• Log P: 2.066422
• 摩尔折射率: 96.1808 cm^3
• 极化性: 38.433086 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: 1.95
• LOG S: -3.22
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 3