4-[(2-methoxyphenyl)methyl]-3-{2-oxo-2-[4-(pyrimidin-2-yl)-1,4-diazepan-1-yl]ethyl}piperazin-2-one

• ChemBase编号: 574080
• 分子式: C23H30N6O3
• 平均质量: 438.5227
• 单一同位素质量: 438.23793885
• SMILES: C(C1N(Cc2c(OC)cccc2)CCNC1=O)C(=O)N1CCN(c2ncccn2)CCC1
• Canonical SMILES: COc1ccccc1CN1CCNC(=O)C1CC(=O)N1CCCN(CC1)c1ncccn1
• InChI: InChI=1S/C23H30N6O3/c1-32-20-7-3-2-6-18(20)17-29-13-10-24-22(31)19(29)16-21(30)27-11-5-12-28(15-14-27)23-25-8-4-9-26-23/h2-4,6-9,19H,5,10-17H2,1H3,(H,24,31)
• InChIKey: CLHSYNQMTGSJOF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2-methoxyphenyl)methyl]-3-{2-oxo-2-[4-(pyrimidin-2-yl)-1,4-diazepan-1-yl]ethyl}piperazin-2-one
• IUPAC传统名: 4-[(2-methoxyphenyl)methyl]-3-{2-oxo-2-[4-(pyrimidin-2-yl)-1,4-diazepan-1-yl]ethyl}piperazin-2-one
• 别名: 4-(2-methoxybenzyl)-3-{2-oxo-2-[4-(2-pyrimidinyl)-1,4-diazepan-1-yl]ethyl}-2-piperazinone

理论计算性质

JChem

• Acid pKa: 13.854942
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.045417607
• LogD (pH = 7.4): 0.58270395
• Log P: 0.6010002
• 摩尔折射率: 122.0676 cm^3
• 极化性: 46.392918 Å^3
• 极化表面积: 90.9 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: 6
• 质子供体: 1
• Log P: 1.07
• LOG S: -1.43
• 极化表面积: 90.9 Å^2
• 可自由旋转的化学键: 5