3-[2-(azocan-1-yl)-2-oxoethyl]-4-[(4-methoxy-2,3-dimethylphenyl)methyl]piperazin-2-one

• ChemBase编号: 532192
• 分子式: C23H35N3O3
• 平均质量: 401.5423
• 单一同位素质量: 401.267842
• SMILES: C(C1N(Cc2c(c(c(cc2)OC)C)C)CCNC1=O)C(=O)N1CCCCCCC1
• Canonical SMILES: COc1ccc(c(c1C)C)CN1CCNC(=O)C1CC(=O)N1CCCCCCC1
• InChI: InChI=1S/C23H35N3O3/c1-17-18(2)21(29-3)10-9-19(17)16-26-14-11-24-23(28)20(26)15-22(27)25-12-7-5-4-6-8-13-25/h9-10,20H,4-8,11-16H2,1-3H3,(H,24,28)
• InChIKey: XCPKNWPLJIWWCS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(azocan-1-yl)-2-oxoethyl]-4-[(4-methoxy-2,3-dimethylphenyl)methyl]piperazin-2-one
• IUPAC传统名: 3-[2-(azocan-1-yl)-2-oxoethyl]-4-[(4-methoxy-2,3-dimethylphenyl)methyl]piperazin-2-one
• 别名: 3-[2-(1-azocanyl)-2-oxoethyl]-4-(4-methoxy-2,3-dimethylbenzyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 14.238837
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7317412
• LogD (pH = 7.4): 2.7569616
• Log P: 2.8138711
• 摩尔折射率: 115.4697 cm^3
• 极化性: 44.640602 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.1
• LOG S: -1.51
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4