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

• ChemBase编号: 406699
• 分子式: C21H25FN2O2
• 平均质量: 356.4338032
• 单一同位素质量: 356.19000627
• SMILES: n1(c(=O)cccc1C)CCC(=O)N1CCC(Cc2ccc(F)cc2)CC1
• Canonical SMILES: Fc1ccc(cc1)CC1CCN(CC1)C(=O)CCn1c(C)cccc1=O
• InChI: InChI=1S/C21H25FN2O2/c1-16-3-2-4-21(26)24(16)14-11-20(25)23-12-9-18(10-13-23)15-17-5-7-19(22)8-6-17/h2-8,18H,9-15H2,1H3
• InChIKey: OHDIESWHQYHUIG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.656476
• LogD (pH = 7.4): 2.656476
• Log P: 2.656476
• 摩尔折射率: 102.7637 cm^3
• 极化性: 38.010036 Å^3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.26
• LOG S: -4.58
• 极化表面积: 42.31 Å^2
• 可自由旋转的化学键: 5