N-{[7-fluoro-2-(4-hydroxypiperidin-1-yl)quinolin-3-yl]methyl}-N-(oxolan-2-ylmethyl)-1,3-thiazole-5-carboxamide

• ChemBase编号: 387068
• 分子式: C24H27FN4O3S
• 平均质量: 470.5595832
• 单一同位素质量: 470.17878996
• SMILES: c1(c(CN(C(=O)c2scnc2)CC2OCCC2)cc2c(n1)cc(cc2)F)N1CCC(CC1)O
• Canonical SMILES: OC1CCN(CC1)c1nc2cc(F)ccc2cc1CN(C(=O)c1cncs1)CC1CCCO1
• InChI: InChI=1S/C24H27FN4O3S/c25-18-4-3-16-10-17(23(27-21(16)11-18)28-7-5-19(30)6-8-28)13-29(14-20-2-1-9-32-20)24(31)22-12-26-15-33-22/h3-4,10-12,15,19-20,30H,1-2,5-9,13-14H2
• InChIKey: GVQMIZLJDVEXPD-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-(oxolan-2-ylmethyl)-1,3-thiazole-5-carboxamide
• IUPAC传统名: N-{[7-fluoro-2-(4-hydroxypiperidin-1-yl)quinolin-3-yl]methyl}-N-(oxolan-2-ylmethyl)-1,3-thiazole-5-carboxamide
• 别名: N-{[7-fluoro-2-(4-hydroxy-1-piperidinyl)-3-quinolinyl]methyl}-N-(tetrahydro-2-furanylmethyl)-1,3-thiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 15.177715
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.4216826
• LogD (pH = 7.4): 2.5249553
• Log P: 2.5264502
• 摩尔折射率: 125.3937 cm^3
• 极化性: 48.100117 Å^3
• 极化表面积: 78.79 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: 5
• 质子供体: 1
• Log P: 2.55
• LOG S: -4.97
• 极化表面积: 78.79 Å^2
• 可自由旋转的化学键: 6