N-[2-(dimethylamino)ethyl]-N-({7-fluoro-2-[3-(hydroxymethyl)piperidin-1-yl]quinolin-3-yl}methyl)-3-methylthiophene-2-carboxamide

• ChemBase编号: 409629
• 分子式: C26H33FN4O2S
• 平均质量: 484.6292232
• 单一同位素质量: 484.23082554
• SMILES: c1(c(CN(C(=O)c2c(ccs2)C)CCN(C)C)cc2c(n1)cc(cc2)F)N1CC(CO)CCC1
• Canonical SMILES: OCC1CCCN(C1)c1nc2cc(F)ccc2cc1CN(C(=O)c1sccc1C)CCN(C)C
• InChI: InChI=1S/C26H33FN4O2S/c1-18-8-12-34-24(18)26(33)31(11-10-29(2)3)16-21-13-20-6-7-22(27)14-23(20)28-25(21)30-9-4-5-19(15-30)17-32/h6-8,12-14,19,32H,4-5,9-11,15-17H2,1-3H3
• InChIKey: DNHVLGGLVVGJGW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)ethyl]-N-({7-fluoro-2-[3-(hydroxymethyl)piperidin-1-yl]quinolin-3-yl}methyl)-3-methylthiophene-2-carboxamide
• IUPAC传统名: N-[2-(dimethylamino)ethyl]-N-({7-fluoro-2-[3-(hydroxymethyl)piperidin-1-yl]quinolin-3-yl}methyl)-3-methylthiophene-2-carboxamide
• 别名: N-[2-(dimethylamino)ethyl]-N-({7-fluoro-2-[3-(hydroxymethyl)-1-piperidinyl]-3-quinolinyl}methyl)-3-methyl-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 15.430691
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3054768
• LogD (pH = 7.4): 3.1638482
• Log P: 4.263734
• 摩尔折射率: 136.8159 cm^3
• 极化性: 52.250458 Å^3
• 极化表面积: 59.91 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.5
• LOG S: -4.31
• 极化表面积: 59.91 Å^2
• 可自由旋转的化学键: 7