1-{3-[4-(2-methoxyphenoxy)piperidin-1-yl]-3-oxopropyl}-6-methyl-1,2-dihydropyridin-2-one

• ChemBase编号: 356516
• 分子式: C21H26N2O4
• 平均质量: 370.44214
• 单一同位素质量: 370.18925732
• SMILES: n1(c(=O)cccc1C)CCC(=O)N1CCC(Oc2c(OC)cccc2)CC1
• Canonical SMILES: COc1ccccc1OC1CCN(CC1)C(=O)CCn1c(C)cccc1=O
• InChI: InChI=1S/C21H26N2O4/c1-16-6-5-9-21(25)23(16)15-12-20(24)22-13-10-17(11-14-22)27-19-8-4-3-7-18(19)26-2/h3-9,17H,10-15H2,1-2H3
• InChIKey: QDWLXQOEYPXTMC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[4-(2-methoxyphenoxy)piperidin-1-yl]-3-oxopropyl}-6-methyl-1,2-dihydropyridin-2-one
• IUPAC传统名: 1-{3-[4-(2-methoxyphenoxy)piperidin-1-yl]-3-oxopropyl}-6-methylpyridin-2-one
• 别名: 1-{3-[4-(2-methoxyphenoxy)-1-piperidinyl]-3-oxopropyl}-6-methyl-2(1H)-pyridinone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.292556
• LogD (pH = 7.4): 1.2925562
• Log P: 1.2925562
• 摩尔折射率: 105.6081 cm^3
• 极化性: 39.78982 Å^3
• 极化表面积: 59.08 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: 0
• Log P: 2.23
• LOG S: -3.81
• 极化表面积: 60.77 Å^2
• 可自由旋转的化学键: 6