2-(4-{[3-(cyclopentyloxy)phenyl]methyl}piperazin-1-yl)-N-ethylacetamide

• ChemBase编号: 843247
• 分子式: C20H31N3O2
• 平均质量: 345.47904
• 单一同位素质量: 345.24162725
• SMILES: N1(CC(=O)NCC)CCN(Cc2cc(OC3CCCC3)ccc2)CC1
• Canonical SMILES: CCNC(=O)CN1CCN(CC1)Cc1cccc(c1)OC1CCCC1
• InChI: InChI=1S/C20H31N3O2/c1-2-21-20(24)16-23-12-10-22(11-13-23)15-17-6-5-9-19(14-17)25-18-7-3-4-8-18/h5-6,9,14,18H,2-4,7-8,10-13,15-16H2,1H3,(H,21,24)
• InChIKey: XTNHJHXKSRJTHP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[3-(cyclopentyloxy)phenyl]methyl}piperazin-1-yl)-N-ethylacetamide
• IUPAC传统名: 2-(4-{[3-(cyclopentyloxy)phenyl]methyl}piperazin-1-yl)-N-ethylacetamide
• 别名: 2-{4-[3-(cyclopentyloxy)benzyl]-1-piperazinyl}-N-ethylacetamide

理论计算性质

JChem

• Acid pKa: 15.630684
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.39199722
• LogD (pH = 7.4): 1.9472387
• Log P: 2.2103174
• 摩尔折射率: 101.0793 cm^3
• 极化性: 39.589203 Å^3
• 极化表面积: 44.81 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: 4
• 质子供体: 1
• Log P: 2.59
• LOG S: -3.93
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 7