3-(3,5-dimethyl-1H-pyrazol-1-yl)-N-{[7-fluoro-2-(4-hydroxypiperidin-1-yl)quinolin-3-yl]methyl}-N-(oxolan-2-ylmethyl)propanamide

• ChemBase编号: 504110
• 分子式: C28H36FN5O3
• 平均质量: 509.6155432
• 单一同位素质量: 509.28021826
• SMILES: c1(c(CN(C(=O)CCn2nc(cc2C)C)CC2OCCC2)cc2c(n1)cc(cc2)F)N1CCC(CC1)O
• Canonical SMILES: OC1CCN(CC1)c1nc2cc(F)ccc2cc1CN(C(=O)CCn1nc(cc1C)C)CC1CCCO1
• InChI: InChI=1S/C28H36FN5O3/c1-19-14-20(2)34(31-19)12-9-27(36)33(18-25-4-3-13-37-25)17-22-15-21-5-6-23(29)16-26(21)30-28(22)32-10-7-24(35)8-11-32/h5-6,14-16,24-25,35H,3-4,7-13,17-18H2,1-2H3
• InChIKey: JIJAAVDVVDGDJD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3,5-dimethyl-1H-pyrazol-1-yl)-N-{[7-fluoro-2-(4-hydroxypiperidin-1-yl)quinolin-3-yl]methyl}-N-(oxolan-2-ylmethyl)propanamide
• IUPAC传统名: 3-(3,5-dimethylpyrazol-1-yl)-N-{[7-fluoro-2-(4-hydroxypiperidin-1-yl)quinolin-3-yl]methyl}-N-(oxolan-2-ylmethyl)propanamide
• 别名: 3-(3,5-dimethyl-1H-pyrazol-1-yl)-N-{[7-fluoro-2-(4-hydroxy-1-piperidinyl)-3-quinolinyl]methyl}-N-(tetrahydro-2-furanylmethyl)propanamide

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): 2.4436116
• LogD (pH = 7.4): 2.5498893
• Log P: 2.5514226
• 摩尔折射率: 152.5736 cm^3
• 极化性: 54.503788 Å^3
• 极化表面积: 83.72 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.31
• LOG S: -7.17
• 极化表面积: 83.72 Å^2
• 可自由旋转的化学键: 8