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

• ChemBase编号: 356604
• 分子式: C26H33N3O3
• 平均质量: 435.55852
• 单一同位素质量: 435.25219193
• SMILES: C(C1N(Cc2cc(c(cc2)OC)C)CCNC1=O)C(=O)N1CCC(CC1)c1ccccc1
• Canonical SMILES: COc1ccc(cc1C)CN1CCNC(=O)C1CC(=O)N1CCC(CC1)c1ccccc1
• InChI: InChI=1S/C26H33N3O3/c1-19-16-20(8-9-24(19)32-2)18-29-15-12-27-26(31)23(29)17-25(30)28-13-10-22(11-14-28)21-6-4-3-5-7-21/h3-9,16,22-23H,10-15,17-18H2,1-2H3,(H,27,31)
• InChIKey: GSBPJUXICRUPOS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.004116
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9733255
• LogD (pH = 7.4): 2.7993026
• Log P: 2.8321357
• 摩尔折射率: 125.8701 cm^3
• 极化性: 48.786915 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: 3.99
• LOG S: -3.4
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 5