N-cyclopentyl-2-{1-[(2,3-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl}acetamide

• ChemBase编号: 553268
• 分子式: C20H29N3O4
• 平均质量: 375.46196
• 单一同位素质量: 375.21580642
• SMILES: N1(C(C(=O)NCC1)CC(=O)NC1CCCC1)Cc1c(c(OC)ccc1)OC
• Canonical SMILES: COc1c(cccc1OC)CN1CCNC(=O)C1CC(=O)NC1CCCC1
• InChI: InChI=1S/C20H29N3O4/c1-26-17-9-5-6-14(19(17)27-2)13-23-11-10-21-20(25)16(23)12-18(24)22-15-7-3-4-8-15/h5-6,9,15-16H,3-4,7-8,10-13H2,1-2H3,(H,21,25)(H,22,24)
• InChIKey: XEHSUMPGKPREDM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.987865
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.63449115
• LogD (pH = 7.4): 1.0131018
• Log P: 1.0208795
• 摩尔折射率: 102.023 cm^3
• 极化性: 39.96504 Å^3
• 极化表面积: 79.9 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: 5
• 质子供体: 2
• Log P: 2.03
• LOG S: -1.05
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 5