7-fluoro-3-({4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl}methyl)-1-(pyridin-3-ylmethyl)-1,2-dihydroquinolin-2-one

• ChemBase编号: 611810
• 分子式: C28H25F4N3O2
• 平均质量: 511.5106128
• 单一同位素质量: 511.18828994
• SMILES: n1(c(=O)c(cc2c1cc(cc2)F)CN1CCC(c2cc(C(F)(F)F)ccc2)(CC1)O)Cc1cnccc1
• Canonical SMILES: Fc1ccc2c(c1)n(Cc1cccnc1)c(=O)c(c2)CN1CCC(CC1)(O)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C28H25F4N3O2/c29-24-7-6-20-13-21(26(36)35(25(20)15-24)17-19-3-2-10-33-16-19)18-34-11-8-27(37,9-12-34)22-4-1-5-23(14-22)28(30,31)32/h1-7,10,13-16,37H,8-9,11-12,17-18H2
• InChIKey: FSODOMVIIJVTCE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-fluoro-3-({4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl}methyl)-1-(pyridin-3-ylmethyl)-1,2-dihydroquinolin-2-one
• IUPAC传统名: 7-fluoro-3-({4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl}methyl)-1-(pyridin-3-ylmethyl)quinolin-2-one
• 别名: 7-fluoro-3-({4-hydroxy-4-[3-(trifluoromethyl)phenyl]-1-piperidinyl}methyl)-1-(3-pyridinylmethyl)-2(1H)-quinolinone

理论计算性质

JChem

• Acid pKa: 13.931655
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0836648
• LogD (pH = 7.4): 2.921798
• Log P: 3.7783868
• 摩尔折射率: 133.126 cm^3
• 极化性: 49.417503 Å^3
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.27
• LOG S: -6.47
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 5