2-{1-[(3,5-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-[(1-methyl-1H-imidazol-2-yl)methyl]-N-(propan-2-yl)acetamide

• ChemBase编号: 471137
• 分子式: C23H33N5O4
• 平均质量: 443.53922
• 单一同位素质量: 443.25325456
• SMILES: C(C(=O)N(Cc1n(ccn1)C)C(C)C)C1N(Cc2cc(cc(c2)OC)OC)CCNC1=O
• Canonical SMILES: COc1cc(CN2CCNC(=O)C2CC(=O)N(C(C)C)Cc2nccn2C)cc(c1)OC
• InChI: InChI=1S/C23H33N5O4/c1-16(2)28(15-21-24-6-8-26(21)3)22(29)13-20-23(30)25-7-9-27(20)14-17-10-18(31-4)12-19(11-17)32-5/h6,8,10-12,16,20H,7,9,13-15H2,1-5H3,(H,25,30)
• InChIKey: SCOMTFWEUYWSJS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(3,5-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-[(1-methyl-1H-imidazol-2-yl)methyl]-N-(propan-2-yl)acetamide
• IUPAC传统名: 2-{1-[(3,5-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-isopropyl-N-[(1-methylimidazol-2-yl)methyl]acetamide
• 别名: 2-[1-(3,5-dimethoxybenzyl)-3-oxo-2-piperazinyl]-N-isopropyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.926467
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.46825403
• LogD (pH = 7.4): 0.53729105
• Log P: 0.5660823
• 摩尔折射率: 121.465 cm^3
• 极化性: 47.02362 Å^3
• 极化表面积: 88.93 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.7
• LOG S: -1.36
• 极化表面积: 88.93 Å^2
• 可自由旋转的化学键: 6