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

• ChemBase编号: 585342
• 分子式: C23H35N3O4
• 平均质量: 417.5417
• 单一同位素质量: 417.26275662
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCCC1CCCC1)Cc1c(c(OC)ccc1)OC
• Canonical SMILES: COc1c(cccc1OC)CN1CCNC(=O)C1CC(=O)NCCCC1CCCC1
• InChI: InChI=1S/C23H35N3O4/c1-29-20-11-5-10-18(22(20)30-2)16-26-14-13-25-23(28)19(26)15-21(27)24-12-6-9-17-7-3-4-8-17/h5,10-11,17,19H,3-4,6-9,12-16H2,1-2H3,(H,24,27)(H,25,28)
• InChIKey: DKIFEZJIMRJTHR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.882535
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.7331758
• LogD (pH = 7.4): 2.1384425
• Log P: 2.147076
• 摩尔折射率: 116.0328 cm^3
• 极化性: 45.478825 Å^3
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.71
• LOG S: -2.01
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 8