4-[(4-methoxy-3-methylphenyl)methyl]-3-{2-oxo-2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]ethyl}piperazin-2-one

• ChemBase编号: 446948
• 分子式: C25H33N5O3
• 平均质量: 451.56122
• 单一同位素质量: 451.25833994
• SMILES: C(C1N(Cc2cc(c(cc2)OC)C)CCNC1=O)C(=O)N1CCN(Cc2ncccc2)CC1
• Canonical SMILES: COc1ccc(cc1C)CN1CCNC(=O)C1CC(=O)N1CCN(CC1)Cc1ccccn1
• InChI: InChI=1S/C25H33N5O3/c1-19-15-20(6-7-23(19)33-2)17-30-10-9-27-25(32)22(30)16-24(31)29-13-11-28(12-14-29)18-21-5-3-4-8-26-21/h3-8,15,22H,9-14,16-18H2,1-2H3,(H,27,32)
• InChIKey: UKHOGXZSBZBOEV-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-(pyridin-2-ylmethyl)piperazin-1-yl]ethyl}piperazin-2-one
• IUPAC传统名: 4-[(4-methoxy-3-methylphenyl)methyl]-3-{2-oxo-2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]ethyl}piperazin-2-one
• 别名: 4-(4-methoxy-3-methylbenzyl)-3-{2-oxo-2-[4-(2-pyridinylmethyl)-1-piperazinyl]ethyl}-2-piperazinone

理论计算性质

JChem

• Acid pKa: 13.989053
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.2635948
• LogD (pH = 7.4): 0.95526713
• Log P: 0.99633855
• 摩尔折射率: 127.0681 cm^3
• 极化性: 49.414547 Å^3
• 极化表面积: 78.01 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: 6
• 质子供体: 1
• Log P: 2.57
• LOG S: -0.83
• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 6