3-[3-(4-fluorophenoxymethyl)piperidine-1-carbonyl]-4,6-dimethyl-1,2-dihydropyridin-2-one

• ChemBase编号: 724280
• 分子式: C20H23FN2O3
• 平均质量: 358.4066232
• 单一同位素质量: 358.16927083
• SMILES: c1(c(=O)[nH]c(cc1C)C)C(=O)N1CC(COc2ccc(F)cc2)CCC1
• Canonical SMILES: Fc1ccc(cc1)OCC1CCCN(C1)C(=O)c1c(C)cc([nH]c1=O)C
• InChI: InChI=1S/C20H23FN2O3/c1-13-10-14(2)22-19(24)18(13)20(25)23-9-3-4-15(11-23)12-26-17-7-5-16(21)6-8-17/h5-8,10,15H,3-4,9,11-12H2,1-2H3,(H,22,24)
• InChIKey: TYTXJKVEWIWXJV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(4-fluorophenoxymethyl)piperidine-1-carbonyl]-4,6-dimethyl-1,2-dihydropyridin-2-one
• IUPAC传统名: 3-[3-(4-fluorophenoxymethyl)piperidine-1-carbonyl]-4,6-dimethyl-1H-pyridin-2-one
• 别名: 3-({3-[(4-fluorophenoxy)methyl]-1-piperidinyl}carbonyl)-4,6-dimethyl-2(1H)-pyridinone

理论计算性质

JChem

• Acid pKa: 11.033963
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9870172
• LogD (pH = 7.4): 1.9869298
• Log P: 1.9870191
• 摩尔折射率: 98.7561 cm^3
• 极化性: 36.94735 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.36
• LOG S: -3.83
• 极化表面积: 62.4 Å^2
• 可自由旋转的化学键: 4