3-{[3-(3-hydroxypropyl)piperidin-1-yl]methyl}-6-methoxy-1,2-dihydroquinolin-2-one

• ChemBase编号: 649131
• 分子式: C19H26N2O3
• 平均质量: 330.42134
• 单一同位素质量: 330.1943427
• SMILES: c1(c(=O)[nH]c2c(c1)cc(cc2)OC)CN1CC(CCC1)CCCO
• Canonical SMILES: OCCCC1CCCN(C1)Cc1cc2cc(OC)ccc2[nH]c1=O
• InChI: InChI=1S/C19H26N2O3/c1-24-17-6-7-18-15(11-17)10-16(19(23)20-18)13-21-8-2-4-14(12-21)5-3-9-22/h6-7,10-11,14,22H,2-5,8-9,12-13H2,1H3,(H,20,23)
• InChIKey: ZOSFJXIPIIYWAD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[3-(3-hydroxypropyl)piperidin-1-yl]methyl}-6-methoxy-1,2-dihydroquinolin-2-one
• IUPAC传统名: 3-{[3-(3-hydroxypropyl)piperidin-1-yl]methyl}-6-methoxy-1H-quinolin-2-one
• 别名: 3-{[3-(3-hydroxypropyl)piperidin-1-yl]methyl}-6-methoxyquinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 14.071839
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.2642772
• LogD (pH = 7.4): 0.33449122
• Log P: 1.9307946
• 摩尔折射率: 97.3453 cm^3
• 极化性: 36.65761 Å^3
• 极化表面积: 61.8 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: 2.29
• LOG S: -3.56
• 极化表面积: 65.56 Å^2
• 可自由旋转的化学键: 6