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

• ChemBase编号: 639548
• 分子式: C25H31N3O3
• 平均质量: 421.53194
• 单一同位素质量: 421.23654187
• SMILES: C(C1N(Cc2cc(Oc3ccccc3)ccc2)CCNC1=O)C(=O)N1CCC(CC1)C
• Canonical SMILES: CC1CCN(CC1)C(=O)CC1C(=O)NCCN1Cc1cccc(c1)Oc1ccccc1
• InChI: InChI=1S/C25H31N3O3/c1-19-10-13-27(14-11-19)24(29)17-23-25(30)26-12-15-28(23)18-20-6-5-9-22(16-20)31-21-7-3-2-4-8-21/h2-9,16,19,23H,10-15,17-18H2,1H3,(H,26,30)
• InChIKey: XTSAXFRIKRRUOL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.928901
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1561592
• LogD (pH = 7.4): 2.822227
• Log P: 2.8428686
• 摩尔折射率: 120.5115 cm^3
• 极化性: 47.078625 Å^3
• 极化表面积: 61.88 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: 4.78
• LOG S: -3.69
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 6