N-(1H-1,3-benzodiazol-2-ylmethyl)-2-{1-[(3,4-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-methylacetamide

• ChemBase编号: 366436
• 分子式: C24H29N5O4
• 平均质量: 451.51816
• 单一同位素质量: 451.22195443
• SMILES: c1(nc2c([nH]1)cccc2)CN(C(=O)CC1N(Cc2cc(c(cc2)OC)OC)CCNC1=O)C
• Canonical SMILES: COc1cc(ccc1OC)CN1CCNC(=O)C1CC(=O)N(Cc1nc2c([nH]1)cccc2)C
• InChI: InChI=1S/C24H29N5O4/c1-28(15-22-26-17-6-4-5-7-18(17)27-22)23(30)13-19-24(31)25-10-11-29(19)14-16-8-9-20(32-2)21(12-16)33-3/h4-9,12,19H,10-11,13-15H2,1-3H3,(H,25,31)(H,26,27)
• InChIKey: BZLVFGOPWBYFBJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1H-1,3-benzodiazol-2-ylmethyl)-2-{1-[(3,4-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-methylacetamide
• IUPAC传统名: N-(1H-1,3-benzodiazol-2-ylmethyl)-2-{1-[(3,4-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-methylacetamide
• 别名: N-(1H-benzimidazol-2-ylmethyl)-2-[1-(3,4-dimethoxybenzyl)-3-oxo-2-piperazinyl]-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 11.467017
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.29895213
• LogD (pH = 7.4): 0.9581422
• Log P: 0.9737515
• 摩尔折射率: 123.3566 cm^3
• 极化性: 49.05894 Å^3
• 极化表面积: 99.79 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 2.09
• LOG S: -1.14
• 极化表面积: 99.79 Å^2
• 可自由旋转的化学键: 6