3-{2-[2-(pyridin-2-yl)ethyl]piperidine-1-carbonyl}-1,2-dihydroquinolin-2-one

• ChemBase编号: 487615
• 分子式: C22H23N3O2
• 平均质量: 361.43692
• 单一同位素质量: 361.17902699
• SMILES: c1(C(=O)N2C(CCc3ncccc3)CCCC2)c(=O)[nH]c2c(c1)cccc2
• Canonical SMILES: O=c1[nH]c2ccccc2cc1C(=O)N1CCCCC1CCc1ccccn1
• InChI: InChI=1S/C22H23N3O2/c26-21-19(15-16-7-1-2-10-20(16)24-21)22(27)25-14-6-4-9-18(25)12-11-17-8-3-5-13-23-17/h1-3,5,7-8,10,13,15,18H,4,6,9,11-12,14H2,(H,24,26)
• InChIKey: CPMJIRRDWBGGSM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[2-(pyridin-2-yl)ethyl]piperidine-1-carbonyl}-1,2-dihydroquinolin-2-one
• IUPAC传统名: 3-{2-[2-(pyridin-2-yl)ethyl]piperidine-1-carbonyl}-1H-quinolin-2-one
• 别名: 3-{[2-(2-pyridin-2-ylethyl)piperidin-1-yl]carbonyl}quinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 12.7717905
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8015249
• LogD (pH = 7.4): 2.8482409
• Log P: 2.8488746
• 摩尔折射率: 106.1692 cm^3
• 极化性: 40.05633 Å^3
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.39
• LOG S: -2.58
• 极化表面积: 66.06 Å^2
• 可自由旋转的化学键: 4