N-(dicyclopropylmethyl)-2-{1-[(2-methoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-methylacetamide

• ChemBase编号: 820760
• 分子式: C22H31N3O3
• 平均质量: 385.49984
• 单一同位素质量: 385.23654187
• SMILES: C(C(=O)N(C(C1CC1)C1CC1)C)C1N(Cc2c(OC)cccc2)CCNC1=O
• Canonical SMILES: COc1ccccc1CN1CCNC(=O)C1CC(=O)N(C(C1CC1)C1CC1)C
• InChI: InChI=1S/C22H31N3O3/c1-24(21(15-7-8-15)16-9-10-16)20(26)13-18-22(27)23-11-12-25(18)14-17-5-3-4-6-19(17)28-2/h3-6,15-16,18,21H,7-14H2,1-2H3,(H,23,27)
• InChIKey: ZRHJOHXZRJDQTO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(dicyclopropylmethyl)-2-{1-[(2-methoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-methylacetamide
• IUPAC传统名: N-(dicyclopropylmethyl)-2-{1-[(2-methoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-methylacetamide
• 别名: N-(dicyclopropylmethyl)-2-[1-(2-methoxybenzyl)-3-oxo-2-piperazinyl]-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 14.200085
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0242119
• LogD (pH = 7.4): 1.6501809
• Log P: 1.6684467
• 摩尔折射率: 107.5975 cm^3
• 极化性: 42.22636 Å^3
• 极化表面积: 61.88 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: 4
• 质子供体: 1
• Log P: 2.93
• LOG S: -0.73
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 7