1-ethyl-4-[3-(4-fluorophenoxymethyl)piperidine-1-carbonyl]-1,2-dihydropyridin-2-one

• ChemBase编号: 692082
• 分子式: C20H23FN2O3
• 平均质量: 358.4066232
• 单一同位素质量: 358.16927083
• SMILES: c1(C(=O)N2CC(COc3ccc(F)cc3)CCC2)cc(=O)n(cc1)CC
• Canonical SMILES: CCn1ccc(cc1=O)C(=O)N1CCCC(C1)COc1ccc(cc1)F
• InChI: InChI=1S/C20H23FN2O3/c1-2-22-11-9-16(12-19(22)24)20(25)23-10-3-4-15(13-23)14-26-18-7-5-17(21)6-8-18/h5-9,11-12,15H,2-4,10,13-14H2,1H3
• InChIKey: SUQFVQZJLPNGLX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-4-[3-(4-fluorophenoxymethyl)piperidine-1-carbonyl]-1,2-dihydropyridin-2-one
• IUPAC传统名: 1-ethyl-4-[3-(4-fluorophenoxymethyl)piperidine-1-carbonyl]pyridin-2-one
• 别名: 1-ethyl-4-({3-[(4-fluorophenoxy)methyl]-1-piperidinyl}carbonyl)-2(1H)-pyridinone

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.9698786
• LogD (pH = 7.4): 1.9698799
• Log P: 1.96988
• 摩尔折射率: 98.2252 cm^3
• 极化性: 36.94735 Å^3
• 极化表面积: 49.85 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: 3
• 质子供体: 0
• Log P: 2.06
• LOG S: -3.57
• 极化表面积: 51.54 Å^2
• 可自由旋转的化学键: 5