3-(2-{4-[(4-fluoro-2-hydroxyphenyl)(hydroxyimino)methyl]piperidin-1-yl}ethyl)-2-methyl-4H,6H,7H,8H,9H-pyrido[1,2-a]pyrimidin-4-one

• ChemBase编号: 169132
• 分子式: C23H29FN4O3
• 平均质量: 428.4997632
• 单一同位素质量: 428.22236903
• SMILES: C1CCCn2c1nc(c(c2=O)CCN1CCC(CC1)/C(=N\O)/c1ccc(cc1O)F)C
• Canonical SMILES: O/N=C(/c1ccc(cc1O)F)\C1CCN(CC1)CCc1c(C)nc2n(c1=O)CCCC2
• InChI: InChI=1S/C23H29FN4O3/c1-15-18(23(30)28-10-3-2-4-21(28)25-15)9-13-27-11-7-16(8-12-27)22(26-31)19-6-5-17(24)14-20(19)29/h5-6,14,16,29,31H,2-4,7-13H2,1H3
• InChIKey: QGINLGWKFUKWBV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-{4-[(4-fluoro-2-hydroxyphenyl)(hydroxyimino)methyl]piperidin-1-yl}ethyl)-2-methyl-4H,6H,7H,8H,9H-pyrido[1,2-a]pyrimidin-4-one
• IUPAC传统名: 3-(2-{4-[(4-fluoro-2-hydroxyphenyl)(hydroxyimino)methyl]piperidin-1-yl}ethyl)-2-methyl-6H,7H,8H,9H-pyrido[1,2-a]pyrimidin-4-one
• 别名: 3-[2-[4-[(4-Fluoro-2-hydroxyphenyl)(hydroxyimino)methyl]-1-piperidinyl]ethyl]-6,7,8,9-tetrahydro-2-methyl-4H-pyrido[1,2-a]pyrimidin-4-one;

登记号

• PubChem SID: 162263264
• PubChem CID: 71316833

理论计算性质

• Acid pKa: 6.8633795
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.24105889
• LogD (pH = 7.4): 0.95320463
• Log P: 0.9631163
• 摩尔折射率: 118.3934 cm^3
• 极化性: 44.37097 Å^3
• 极化表面积: 88.73 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform; Dichloromethane; Ethanol; Ethyl Acetate; Methanol
• 外观: Yellow Foam

详细说明

Toronto Research Chemicals - F591890

Risperidone (R525000) derivative.