1-{3-[3-(4-fluorophenoxymethyl)piperidin-1-yl]-3-oxopropyl}-6-methyl-1,2-dihydropyridin-2-one

• ChemBase编号: 840245
• 分子式: C21H25FN2O3
• 平均质量: 372.4332032
• 单一同位素质量: 372.18492089
• SMILES: n1(c(=O)cccc1C)CCC(=O)N1CC(COc2ccc(F)cc2)CCC1
• Canonical SMILES: Fc1ccc(cc1)OCC1CCCN(C1)C(=O)CCn1c(C)cccc1=O
• InChI: InChI=1S/C21H25FN2O3/c1-16-4-2-6-21(26)24(16)13-11-20(25)23-12-3-5-17(14-23)15-27-19-9-7-18(22)8-10-19/h2,4,6-10,17H,3,5,11-15H2,1H3
• InChIKey: UBUHEKJZMIKBTP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[3-(4-fluorophenoxymethyl)piperidin-1-yl]-3-oxopropyl}-6-methyl-1,2-dihydropyridin-2-one
• IUPAC传统名: 1-{3-[3-(4-fluorophenoxymethyl)piperidin-1-yl]-3-oxopropyl}-6-methylpyridin-2-one
• 别名: 1-(3-{3-[(4-fluorophenoxy)methyl]-1-piperidinyl}-3-oxopropyl)-6-methyl-2(1H)-pyridinone

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.0950866
• LogD (pH = 7.4): 2.0950868
• Log P: 2.0950868
• 摩尔折射率: 104.0805 cm^3
• 极化性: 38.7824 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.88
• LOG S: -4.38
• 极化表面积: 51.54 Å^2
• 可自由旋转的化学键: 6