4-[4-(pyridin-2-ylmethoxy)piperidine-1-carbonyl]-1,2-dihydroquinolin-2-one

• ChemBase编号: 757711
• 分子式: C21H21N3O3
• 平均质量: 363.40974
• 单一同位素质量: 363.15829155
• SMILES: c1(C(=O)N2CCC(CC2)OCc2ncccc2)c2c([nH]c(=O)c1)cccc2
• Canonical SMILES: O=c1[nH]c2ccccc2c(c1)C(=O)N1CCC(CC1)OCc1ccccn1
• InChI: InChI=1S/C21H21N3O3/c25-20-13-18(17-6-1-2-7-19(17)23-20)21(26)24-11-8-16(9-12-24)27-14-15-5-3-4-10-22-15/h1-7,10,13,16H,8-9,11-12,14H2,(H,23,25)
• InChIKey: LFQPPFJPNHVYRQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.376891
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2699571
• LogD (pH = 7.4): 1.2779938
• Log P: 1.2780977
• 摩尔折射率: 103.303 cm^3
• 极化性: 38.90159 Å^3
• 极化表面积: 71.53 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: 4
• 质子供体: 1
• Log P: 1.1
• LOG S: -1.49
• 极化表面积: 75.29 Å^2
• 可自由旋转的化学键: 4