N-{[7-fluoro-2-(4-hydroxypiperidin-1-yl)quinolin-3-yl]methyl}-N-[(4-methoxyphenyl)methyl]-2H-1,3-benzodioxole-5-carboxamide

• ChemBase编号: 695923
• 分子式: C31H30FN3O5
• 平均质量: 543.5854032
• 单一同位素质量: 543.2169493
• SMILES: c1(c(CN(C(=O)c2cc3c(OCO3)cc2)Cc2ccc(cc2)OC)cc2c(n1)cc(cc2)F)N1CCC(CC1)O
• Canonical SMILES: COc1ccc(cc1)CN(C(=O)c1ccc2c(c1)OCO2)Cc1cc2ccc(cc2nc1N1CCC(CC1)O)F
• InChI: InChI=1S/C31H30FN3O5/c1-38-26-7-2-20(3-8-26)17-35(31(37)22-5-9-28-29(15-22)40-19-39-28)18-23-14-21-4-6-24(32)16-27(21)33-30(23)34-12-10-25(36)11-13-34/h2-9,14-16,25,36H,10-13,17-19H2,1H3
• InChIKey: IIXQNOZILRTJRQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[7-fluoro-2-(4-hydroxypiperidin-1-yl)quinolin-3-yl]methyl}-N-[(4-methoxyphenyl)methyl]-2H-1,3-benzodioxole-5-carboxamide
• IUPAC传统名: N-{[7-fluoro-2-(4-hydroxypiperidin-1-yl)quinolin-3-yl]methyl}-N-[(4-methoxyphenyl)methyl]-2H-1,3-benzodioxole-5-carboxamide
• 别名: N-{[7-fluoro-2-(4-hydroxy-1-piperidinyl)-3-quinolinyl]methyl}-N-(4-methoxybenzyl)-1,3-benzodioxole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 15.177715
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 4.4019165
• LogD (pH = 7.4): 4.50517
• Log P: 4.5066643
• 摩尔折射率: 148.9892 cm^3
• 极化性: 57.509724 Å^3
• 极化表面积: 84.36 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.96
• LOG S: -6.35
• 极化表面积: 84.36 Å^2
• 可自由旋转的化学键: 6