7-fluoro-2-methyl-4-[(3R)-3-methylpiperazine-1-carbonyl]quinoline

• ChemBase编号: 558823
• 分子式: C16H18FN3O
• 平均质量: 287.3320232
• 单一同位素质量: 287.14339043
• SMILES: C(=O)(c1c2c(nc(c1)C)cc(cc2)F)N1C[C@H](NCC1)C
• Canonical SMILES: C[C@H]1NCCN(C1)C(=O)c1cc(C)nc2c1ccc(c2)F
• InChI: InChI=1S/C16H18FN3O/c1-10-7-14(13-4-3-12(17)8-15(13)19-10)16(21)20-6-5-18-11(2)9-20/h3-4,7-8,11,18H,5-6,9H2,1-2H3/t11-/m1/s1
• InChIKey: TUWSIECJUHMZJP-LLVKDONJSA-N

名称和登记号

名称

• IUPAC标准名: 7-fluoro-2-methyl-4-[(3R)-3-methylpiperazine-1-carbonyl]quinoline
• IUPAC传统名: 7-fluoro-2-methyl-4-[(3R)-3-methylpiperazine-1-carbonyl]quinoline
• 别名: 7-fluoro-2-methyl-4-{[(3R)-3-methyl-1-piperazinyl]carbonyl}quinoline

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.76762736
• LogD (pH = 7.4): 0.9591512
• Log P: 1.5836117
• 摩尔折射率: 78.8332 cm^3
• 极化性: 31.194624 Å^3
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.08
• LOG S: -2.22
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 1