N-{[7-fluoro-2-(4-hydroxypiperidin-1-yl)quinolin-3-yl]methyl}-N-(oxolan-2-ylmethyl)-4-(1H-pyrazol-1-yl)benzamide

• ChemBase编号: 433259
• 分子式: C30H32FN5O3
• 平均质量: 529.6051832
• 单一同位素质量: 529.24891813
• SMILES: c1(c(CN(C(=O)c2ccc(n3nccc3)cc2)CC2OCCC2)cc2c(n1)cc(cc2)F)N1CCC(CC1)O
• Canonical SMILES: OC1CCN(CC1)c1nc2cc(F)ccc2cc1CN(C(=O)c1ccc(cc1)n1cccn1)CC1CCCO1
• InChI: InChI=1S/C30H32FN5O3/c31-24-7-4-22-17-23(29(33-28(22)18-24)34-14-10-26(37)11-15-34)19-35(20-27-3-1-16-39-27)30(38)21-5-8-25(9-6-21)36-13-2-12-32-36/h2,4-9,12-13,17-18,26-27,37H,1,3,10-11,14-16,19-20H2
• InChIKey: HSRBUFKKGADRJI-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)-4-(1H-pyrazol-1-yl)benzamide
• IUPAC传统名: N-{[7-fluoro-2-(4-hydroxypiperidin-1-yl)quinolin-3-yl]methyl}-N-(oxolan-2-ylmethyl)-4-(pyrazol-1-yl)benzamide
• 别名: N-{[7-fluoro-2-(4-hydroxy-1-piperidinyl)-3-quinolinyl]methyl}-4-(1H-pyrazol-1-yl)-N-(tetrahydro-2-furanylmethyl)benzamide

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): 3.7162154
• LogD (pH = 7.4): 3.819541
• Log P: 3.8210366
• 摩尔折射率: 148.7629 cm^3
• 极化性: 57.335506 Å^3
• 极化表面积: 83.72 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: 4.36
• LOG S: -7.77
• 极化表面积: 83.72 Å^2
• 可自由旋转的化学键: 7