4-[(3-methoxyphenyl)methyl]-3-(2-{4-[(1-methyl-1H-imidazol-2-yl)methyl]piperazin-1-yl}-2-oxoethyl)piperazin-2-one

• ChemBase编号: 571062
• 分子式: C23H32N6O3
• 平均质量: 440.53858
• 单一同位素质量: 440.25358891
• SMILES: C(C1N(Cc2cc(OC)ccc2)CCNC1=O)C(=O)N1CCN(Cc2n(ccn2)C)CC1
• Canonical SMILES: COc1cccc(c1)CN1CCNC(=O)C1CC(=O)N1CCN(CC1)Cc1nccn1C
• InChI: InChI=1S/C23H32N6O3/c1-26-8-6-24-21(26)17-27-10-12-28(13-11-27)22(30)15-20-23(31)25-7-9-29(20)16-18-4-3-5-19(14-18)32-2/h3-6,8,14,20H,7,9-13,15-17H2,1-2H3,(H,25,31)
• InChIKey: PKZYHMCKTVMJIW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3-methoxyphenyl)methyl]-3-(2-{4-[(1-methyl-1H-imidazol-2-yl)methyl]piperazin-1-yl}-2-oxoethyl)piperazin-2-one
• IUPAC传统名: 4-[(3-methoxyphenyl)methyl]-3-(2-{4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl}-2-oxoethyl)piperazin-2-one
• 别名: 4-(3-methoxybenzyl)-3-(2-{4-[(1-methyl-1H-imidazol-2-yl)methyl]-1-piperazinyl}-2-oxoethyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 14.084165
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.5676255
• LogD (pH = 7.4): -0.2488231
• Log P: -0.20250982
• 摩尔折射率: 121.8845 cm^3
• 极化性: 47.135918 Å^3
• 极化表面积: 82.94 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: 7
• 质子供体: 1
• Log P: 1.42
• LOG S: -0.07
• 极化表面积: 82.94 Å^2
• 可自由旋转的化学键: 6