6-fluoro-3-[4-(morpholin-4-ylmethyl)piperidine-1-carbonyl]quinolin-4-ol

• ChemBase编号: 583885
• 分子式: C20H24FN3O3
• 平均质量: 373.4212632
• 单一同位素质量: 373.18016986
• SMILES: c1(C(=O)N2CCC(CN3CCOCC3)CC2)c(c2c(nc1)ccc(c2)F)O
• Canonical SMILES: O=C(c1cnc2c(c1O)cc(cc2)F)N1CCC(CC1)CN1CCOCC1
• InChI: InChI=1S/C20H24FN3O3/c21-15-1-2-18-16(11-15)19(25)17(12-22-18)20(26)24-5-3-14(4-6-24)13-23-7-9-27-10-8-23/h1-2,11-12,14H,3-10,13H2,(H,22,25)
• InChIKey: WDTPMXIZJFXTQU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-fluoro-3-[4-(morpholin-4-ylmethyl)piperidine-1-carbonyl]quinolin-4-ol
• IUPAC传统名: 6-fluoro-3-[4-(morpholin-4-ylmethyl)piperidine-1-carbonyl]quinolin-4-ol
• 别名: 6-fluoro-3-{[4-(4-morpholinylmethyl)-1-piperidinyl]carbonyl}-4-quinolinol

理论计算性质

JChem

• Acid pKa: 8.901936
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.14775586
• LogD (pH = 7.4): 1.5827074
• Log P: 1.8974804
• 摩尔折射率: 100.392 cm^3
• 极化性: 39.224815 Å^3
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.39
• LOG S: -3.96
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 3