1,6-dimethyl-3-[2-(pyridin-2-yl)piperidine-1-carbonyl]-1,4-dihydroquinolin-4-one

• ChemBase编号: 528698
• 分子式: C22H23N3O2
• 平均质量: 361.43692
• 单一同位素质量: 361.17902699
• SMILES: c1(C(=O)N2C(c3ncccc3)CCCC2)c(=O)c2c(n(c1)C)ccc(c2)C
• Canonical SMILES: Cc1ccc2c(c1)c(=O)c(cn2C)C(=O)N1CCCCC1c1ccccn1
• InChI: InChI=1S/C22H23N3O2/c1-15-9-10-19-16(13-15)21(26)17(14-24(19)2)22(27)25-12-6-4-8-20(25)18-7-3-5-11-23-18/h3,5,7,9-11,13-14,20H,4,6,8,12H2,1-2H3
• InChIKey: AJPXBIBCLTXLKN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,6-dimethyl-3-[2-(pyridin-2-yl)piperidine-1-carbonyl]-1,4-dihydroquinolin-4-one
• IUPAC传统名: 1,6-dimethyl-3-[2-(pyridin-2-yl)piperidine-1-carbonyl]quinolin-4-one
• 别名: 1,6-dimethyl-3-{[2-(2-pyridinyl)-1-piperidinyl]carbonyl}-4(1H)-quinolinone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.1632562
• LogD (pH = 7.4): 3.1773484
• Log P: 3.1775312
• 摩尔折射率: 105.8054 cm^3
• 极化性: 39.895077 Å^3
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.76
• LOG S: -2.04
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 2