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

• ChemBase编号: 473943
• 分子式: C21H25FN2O3
• 平均质量: 372.4332032
• 单一同位素质量: 372.18492089
• SMILES: c1(c(=O)[nH]c(cc1)C(C)C)C(=O)N1CC(COc2ccc(F)cc2)CCC1
• Canonical SMILES: Fc1ccc(cc1)OCC1CCCN(C1)C(=O)c1ccc([nH]c1=O)C(C)C
• InChI: InChI=1S/C21H25FN2O3/c1-14(2)19-10-9-18(20(25)23-19)21(26)24-11-3-4-15(12-24)13-27-17-7-5-16(22)6-8-17/h5-10,14-15H,3-4,11-13H2,1-2H3,(H,23,25)
• InChIKey: WTZJESIBEGGVHL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.693708
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.63115
• LogD (pH = 7.4): 2.6309574
• Log P: 2.631153
• 摩尔折射率: 103.4697 cm^3
• 极化性: 38.7824 Å^3
• 极化表面积: 58.64 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: 1
• Log P: 2.65
• LOG S: -4.18
• 极化表面积: 62.4 Å^2
• 可自由旋转的化学键: 5