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

• ChemBase编号: 471627
• 分子式: C22H28N2O4
• 平均质量: 384.46872
• 单一同位素质量: 384.20490739
• SMILES: c1(c(=O)[nH]c(cc1)C(C)C)C(=O)N1CC(COc2ccc(cc2)OC)CCC1
• Canonical SMILES: COc1ccc(cc1)OCC1CCCN(C1)C(=O)c1ccc([nH]c1=O)C(C)C
• InChI: InChI=1S/C22H28N2O4/c1-15(2)20-11-10-19(21(25)23-20)22(26)24-12-4-5-16(13-24)14-28-18-8-6-17(27-3)7-9-18/h6-11,15-16H,4-5,12-14H2,1-3H3,(H,23,25)
• InChIKey: SBSFBWQWAOPXJV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.693708
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.330777
• LogD (pH = 7.4): 2.3305843
• Log P: 2.3307798
• 摩尔折射率: 109.7165 cm^3
• 极化性: 41.626614 Å^3
• 极化表面积: 67.87 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: 4
• 质子供体: 1
• Log P: 2.49
• LOG S: -4.13
• 极化表面积: 71.63 Å^2
• 可自由旋转的化学键: 6