3-[3-(cyclopropylmethyl)-3-(hydroxymethyl)piperidine-1-carbonyl]-8-methyl-1,4-dihydroquinolin-4-one

• ChemBase编号: 576449
• 分子式: C21H26N2O3
• 平均质量: 354.44274
• 单一同位素质量: 354.1943427
• SMILES: c1(C(=O)N2CC(CC3CC3)(CO)CCC2)c(=O)c2c([nH]c1)c(ccc2)C
• Canonical SMILES: OCC1(CCCN(C1)C(=O)c1c[nH]c2c(c1=O)cccc2C)CC1CC1
• InChI: InChI=1S/C21H26N2O3/c1-14-4-2-5-16-18(14)22-11-17(19(16)25)20(26)23-9-3-8-21(12-23,13-24)10-15-6-7-15/h2,4-5,11,15,24H,3,6-10,12-13H2,1H3,(H,22,25)
• InChIKey: RZCRPLRXBKFVLJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(cyclopropylmethyl)-3-(hydroxymethyl)piperidine-1-carbonyl]-8-methyl-1,4-dihydroquinolin-4-one
• IUPAC传统名: 3-[3-(cyclopropylmethyl)-3-(hydroxymethyl)piperidine-1-carbonyl]-8-methyl-1H-quinolin-4-one
• 别名: 3-{[3-(cyclopropylmethyl)-3-(hydroxymethyl)piperidin-1-yl]carbonyl}-8-methylquinolin-4(1H)-one

理论计算性质

JChem

• Acid pKa: 8.0278425
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.71475
• LogD (pH = 7.4): 2.6291666
• Log P: 2.7160032
• 摩尔折射率: 102.4846 cm^3
• 极化性: 38.464443 Å^3
• 极化表面积: 69.64 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: 2
• Log P: 3.29
• LOG S: -4.59
• 极化表面积: 73.4 Å^2
• 可自由旋转的化学键: 4