N-butyl-2-{1-[(3,5-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-methylacetamide

• ChemBase编号: 364847
• 分子式: C20H31N3O4
• 平均质量: 377.47784
• 单一同位素质量: 377.23145649
• SMILES: C(C1N(Cc2cc(cc(c2)OC)OC)CCNC1=O)C(=O)N(CCCC)C
• Canonical SMILES: CCCCN(C(=O)CC1C(=O)NCCN1Cc1cc(OC)cc(c1)OC)C
• InChI: InChI=1S/C20H31N3O4/c1-5-6-8-22(2)19(24)13-18-20(25)21-7-9-23(18)14-15-10-16(26-3)12-17(11-15)27-4/h10-12,18H,5-9,13-14H2,1-4H3,(H,21,25)
• InChIKey: HTMXEGUGTHQYCO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-butyl-2-{1-[(3,5-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-methylacetamide
• IUPAC传统名: N-butyl-2-{1-[(3,5-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-methylacetamide
• 别名: N-butyl-2-[1-(3,5-dimethoxybenzyl)-3-oxo-2-piperazinyl]-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 14.082401
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.6789949
• LogD (pH = 7.4): 1.2006762
• Log P: 1.2137527
• 摩尔折射率: 104.3801 cm^3
• 极化性: 40.685646 Å^3
• 极化表面积: 71.11 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: 5
• 质子供体: 1
• Log P: 2.88
• LOG S: -0.84
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 5