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

• ChemBase编号: 464787
• 分子式: C24H32FN3O3
• 平均质量: 429.5275832
• 单一同位素质量: 429.24277012
• SMILES: c1(c(CN(C(=O)C(C)C)CC2OCCC2)cc2c(n1)cc(cc2)F)N1CCC(CC1)O
• Canonical SMILES: OC1CCN(CC1)c1nc2cc(F)ccc2cc1CN(C(=O)C(C)C)CC1CCCO1
• InChI: InChI=1S/C24H32FN3O3/c1-16(2)24(30)28(15-21-4-3-11-31-21)14-18-12-17-5-6-19(25)13-22(17)26-23(18)27-9-7-20(29)8-10-27/h5-6,12-13,16,20-21,29H,3-4,7-11,14-15H2,1-2H3
• InChIKey: VIQYYSVITINEPH-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}-2-methyl-N-(oxolan-2-ylmethyl)propanamide
• IUPAC传统名: N-{[7-fluoro-2-(4-hydroxypiperidin-1-yl)quinolin-3-yl]methyl}-2-methyl-N-(oxolan-2-ylmethyl)propanamide
• 别名: N-{[7-fluoro-2-(4-hydroxy-1-piperidinyl)-3-quinolinyl]methyl}-2-methyl-N-(tetrahydro-2-furanylmethyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.177715
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.0197854
• LogD (pH = 7.4): 3.1230705
• Log P: 3.1245656
• 摩尔折射率: 118.9321 cm^3
• 极化性: 46.41175 Å^3
• 极化表面积: 65.9 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: 4
• 质子供体: 1
• Log P: 3.02
• LOG S: -5.32
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 5