5-[4-(2-methoxyphenoxy)piperidine-1-carbonyl]-2-methyl-1,4-dihydropyridin-4-one

• ChemBase编号: 736437
• 分子式: C19H22N2O4
• 平均质量: 342.38898
• 单一同位素质量: 342.15795719
• SMILES: c1(C(=O)N2CCC(Oc3c(OC)cccc3)CC2)c(=O)cc([nH]c1)C
• Canonical SMILES: COc1ccccc1OC1CCN(CC1)C(=O)c1c[nH]c(cc1=O)C
• InChI: InChI=1S/C19H22N2O4/c1-13-11-16(22)15(12-20-13)19(23)21-9-7-14(8-10-21)25-18-6-4-3-5-17(18)24-2/h3-6,11-12,14H,7-10H2,1-2H3,(H,20,22)
• InChIKey: WPHRFLYPIGOEJW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[4-(2-methoxyphenoxy)piperidine-1-carbonyl]-2-methyl-1,4-dihydropyridin-4-one
• IUPAC传统名: 5-[4-(2-methoxyphenoxy)piperidine-1-carbonyl]-2-methyl-1H-pyridin-4-one
• 别名: 5-{[4-(2-methoxyphenoxy)-1-piperidinyl]carbonyl}-2-methyl-4(1H)-pyridinone

理论计算性质

JChem

• Acid pKa: 12.123701
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1980164
• LogD (pH = 7.4): 1.1980091
• Log P: 1.1980169
• 摩尔折射率: 95.5728 cm^3
• 极化性: 36.113804 Å^3
• 极化表面积: 67.87 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: 4
• 质子供体: 1
• Log P: 0.71
• LOG S: -2.3
• 极化表面积: 71.63 Å^2
• 可自由旋转的化学键: 4