3-methoxy-1-[2-(4-methoxy-4-phenylpiperidin-1-yl)-2-oxoethyl]-1,2-dihydropyridin-2-one

• ChemBase编号: 372498
• 分子式: C20H24N2O4
• 平均质量: 356.41556
• 单一同位素质量: 356.17360726
• SMILES: n1(c(=O)c(ccc1)OC)CC(=O)N1CCC(CC1)(c1ccccc1)OC
• Canonical SMILES: COC1(CCN(CC1)C(=O)Cn1cccc(c1=O)OC)c1ccccc1
• InChI: InChI=1S/C20H24N2O4/c1-25-17-9-6-12-22(19(17)24)15-18(23)21-13-10-20(26-2,11-14-21)16-7-4-3-5-8-16/h3-9,12H,10-11,13-15H2,1-2H3
• InChIKey: NTXFCCZTOFEJLM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methoxy-1-[2-(4-methoxy-4-phenylpiperidin-1-yl)-2-oxoethyl]-1,2-dihydropyridin-2-one
• IUPAC传统名: 3-methoxy-1-[2-(4-methoxy-4-phenylpiperidin-1-yl)-2-oxoethyl]pyridin-2-one
• 别名: 3-methoxy-1-[2-(4-methoxy-4-phenylpiperidin-1-yl)-2-oxoethyl]pyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 16.289507
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.83436173
• LogD (pH = 7.4): 0.83436173
• Log P: 0.83436173
• 摩尔折射率: 100.3385 cm^3
• 极化性: 37.97585 Å^3
• 极化表面积: 59.08 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: 4
• 质子供体: 0
• Log P: 1.63
• LOG S: -3.19
• 极化表面积: 60.77 Å^2
• 可自由旋转的化学键: 5