1-[(2-methoxyphenyl)methyl]-5-{4-[(3-methylphenyl)methyl]piperazine-1-carbonyl}piperidin-2-one

• ChemBase编号: 398105
• 分子式: C26H33N3O3
• 平均质量: 435.55852
• 单一同位素质量: 435.25219193
• SMILES: N1(C(=O)CCC(C(=O)N2CCN(Cc3cc(ccc3)C)CC2)C1)Cc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1CN1CC(CCC1=O)C(=O)N1CCN(CC1)Cc1cccc(c1)C
• InChI: InChI=1S/C26H33N3O3/c1-20-6-5-7-21(16-20)17-27-12-14-28(15-13-27)26(31)23-10-11-25(30)29(19-23)18-22-8-3-4-9-24(22)32-2/h3-9,16,23H,10-15,17-19H2,1-2H3
• InChIKey: SRBJTRAOLNQEMM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-methoxyphenyl)methyl]-5-{4-[(3-methylphenyl)methyl]piperazine-1-carbonyl}piperidin-2-one
• IUPAC传统名: 1-[(2-methoxyphenyl)methyl]-5-{4-[(3-methylphenyl)methyl]piperazine-1-carbonyl}piperidin-2-one
• 别名: 1-(2-methoxybenzyl)-5-{[4-(3-methylbenzyl)-1-piperazinyl]carbonyl}-2-piperidinone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.1725433
• LogD (pH = 7.4): 2.589427
• Log P: 2.759513
• 摩尔折射率: 126.2368 cm^3
• 极化性: 48.78432 Å^3
• 极化表面积: 53.09 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: 0
• Log P: 3.68
• LOG S: -2.34
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 5