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

• ChemBase编号: 575284
• 分子式: C18H29N3O3
• 平均质量: 335.44116
• 单一同位素质量: 335.2208918
• SMILES: c1(c(ccc(c1)CN1CCN(CC(=O)NCC)CC1)OCC)CO
• Canonical SMILES: CCNC(=O)CN1CCN(CC1)Cc1ccc(c(c1)CO)OCC
• InChI: InChI=1S/C18H29N3O3/c1-3-19-18(23)13-21-9-7-20(8-10-21)12-15-5-6-17(24-4-2)16(11-15)14-22/h5-6,11,22H,3-4,7-10,12-14H2,1-2H3,(H,19,23)
• InChIKey: MOCSMXMBAYTOJQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.6272955
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.2505879
• LogD (pH = 7.4): 0.23517907
• Log P: 0.4450738
• 摩尔折射率: 96.2306 cm^3
• 极化性: 37.24544 Å^3
• 极化表面积: 65.04 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: 5
• 质子供体: 2
• Log P: 0.44
• LOG S: -2.02
• 极化表面积: 65.04 Å^2
• 可自由旋转的化学键: 8