N-{3-[2-(hydroxymethyl)piperidin-1-yl]propyl}-1-methyl-2-oxo-1,2-dihydroquinoline-3-carboxamide

• ChemBase编号: 791275
• 分子式: C20H27N3O3
• 平均质量: 357.44668
• 单一同位素质量: 357.20524174
• SMILES: c1(c(=O)n(c2c(c1)cccc2)C)C(=O)NCCCN1C(CO)CCCC1
• Canonical SMILES: OCC1CCCCN1CCCNC(=O)c1cc2ccccc2n(c1=O)C
• InChI: InChI=1S/C20H27N3O3/c1-22-18-9-3-2-7-15(18)13-17(20(22)26)19(25)21-10-6-12-23-11-5-4-8-16(23)14-24/h2-3,7,9,13,16,24H,4-6,8,10-12,14H2,1H3,(H,21,25)
• InChIKey: HEUIMLYMUQIKEY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{3-[2-(hydroxymethyl)piperidin-1-yl]propyl}-1-methyl-2-oxo-1,2-dihydroquinoline-3-carboxamide
• IUPAC传统名: N-{3-[2-(hydroxymethyl)piperidin-1-yl]propyl}-1-methyl-2-oxoquinoline-3-carboxamide
• 别名: N-{3-[2-(hydroxymethyl)piperidin-1-yl]propyl}-1-methyl-2-oxo-1,2-dihydroquinoline-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.898583
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.4742131
• LogD (pH = 7.4): -0.91871727
• Log P: 0.7638204
• 摩尔折射率: 102.1773 cm^3
• 极化性: 39.033577 Å^3
• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.87
• LOG S: -3.4
• 极化表面积: 74.57 Å^2
• 可自由旋转的化学键: 6