3-[2-(4-methoxypiperidin-1-yl)-2-oxoethyl]-4-[(3-phenoxyphenyl)methyl]piperazin-2-one

• ChemBase编号: 480642
• 分子式: C25H31N3O4
• 平均质量: 437.53134
• 单一同位素质量: 437.23145649
• SMILES: C(C1N(Cc2cc(Oc3ccccc3)ccc2)CCNC1=O)C(=O)N1CCC(CC1)OC
• Canonical SMILES: COC1CCN(CC1)C(=O)CC1C(=O)NCCN1Cc1cccc(c1)Oc1ccccc1
• InChI: InChI=1S/C25H31N3O4/c1-31-20-10-13-27(14-11-20)24(29)17-23-25(30)26-12-15-28(23)18-19-6-5-9-22(16-19)32-21-7-3-2-4-8-21/h2-9,16,20,23H,10-15,17-18H2,1H3,(H,26,30)
• InChIKey: QMYZIMISBNWPLA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(4-methoxypiperidin-1-yl)-2-oxoethyl]-4-[(3-phenoxyphenyl)methyl]piperazin-2-one
• IUPAC传统名: 3-[2-(4-methoxypiperidin-1-yl)-2-oxoethyl]-4-[(3-phenoxyphenyl)methyl]piperazin-2-one
• 别名: 3-[2-(4-methoxy-1-piperidinyl)-2-oxoethyl]-4-(3-phenoxybenzyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 13.736347
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.97995955
• LogD (pH = 7.4): 1.6460251
• Log P: 1.6666695
• 摩尔折射率: 122.2964 cm^3
• 极化性: 47.77212 Å^3
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.75
• LOG S: -2.87
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 6