3-[2-(4-hydroxy-4-phenylpiperidin-1-yl)-2-oxoethyl]-4-[(4-methoxy-3-methylphenyl)methyl]piperazin-2-one

• ChemBase编号: 333797
• 分子式: C26H33N3O4
• 平均质量: 451.55792
• 单一同位素质量: 451.24710655
• SMILES: C(C1N(Cc2cc(c(cc2)OC)C)CCNC1=O)C(=O)N1CCC(CC1)(c1ccccc1)O
• Canonical SMILES: COc1ccc(cc1C)CN1CCNC(=O)C1CC(=O)N1CCC(CC1)(O)c1ccccc1
• InChI: InChI=1S/C26H33N3O4/c1-19-16-20(8-9-23(19)33-2)18-29-15-12-27-25(31)22(29)17-24(30)28-13-10-26(32,11-14-28)21-6-4-3-5-7-21/h3-9,16,22,32H,10-15,17-18H2,1-2H3,(H,27,31)
• InChIKey: AUKAYAXSDLFLOG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(4-hydroxy-4-phenylpiperidin-1-yl)-2-oxoethyl]-4-[(4-methoxy-3-methylphenyl)methyl]piperazin-2-one
• IUPAC传统名: 3-[2-(4-hydroxy-4-phenylpiperidin-1-yl)-2-oxoethyl]-4-[(4-methoxy-3-methylphenyl)methyl]piperazin-2-one
• 别名: 3-[2-(4-hydroxy-4-phenyl-1-piperidinyl)-2-oxoethyl]-4-(4-methoxy-3-methylbenzyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 13.647424
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.66843754
• LogD (pH = 7.4): 1.494413
• Log P: 1.5272478
• 摩尔折射率: 127.311 cm^3
• 极化性: 49.403168 Å^3
• 极化表面积: 82.11 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: 5
• 质子供体: 2
• Log P: 2.35
• LOG S: -3.03
• 极化表面积: 82.11 Å^2
• 可自由旋转的化学键: 5