6-fluoro-3-[4-(thiomorpholin-4-yl)piperidine-1-carbonyl]quinolin-4-ol

• ChemBase编号: 847575
• 分子式: C19H22FN3O2S
• 平均质量: 375.4602832
• 单一同位素质量: 375.14167618
• SMILES: c1(C(=O)N2CCC(N3CCSCC3)CC2)c(c2c(nc1)ccc(c2)F)O
• Canonical SMILES: O=C(c1cnc2c(c1O)cc(cc2)F)N1CCC(CC1)N1CCSCC1
• InChI: InChI=1S/C19H22FN3O2S/c20-13-1-2-17-15(11-13)18(24)16(12-21-17)19(25)23-5-3-14(4-6-23)22-7-9-26-10-8-22/h1-2,11-12,14H,3-10H2,(H,21,24)
• InChIKey: TYNCUQWERNWPOH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-fluoro-3-[4-(thiomorpholin-4-yl)piperidine-1-carbonyl]quinolin-4-ol
• IUPAC传统名: 6-fluoro-3-[4-(thiomorpholin-4-yl)piperidine-1-carbonyl]quinolin-4-ol
• 别名: 6-fluoro-3-[(4-thiomorpholin-4-ylpiperidin-1-yl)carbonyl]quinolin-4-ol

理论计算性质

JChem

• Acid pKa: 9.045226
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.58147794
• LogD (pH = 7.4): 1.153331
• Log P: 1.8341372
• 摩尔折射率: 101.8596 cm^3
• 极化性: 39.74384 Å^3
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.1
• LOG S: -4.58
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 2