N-(3-ethoxypropyl)-2-{2-[(4-phenylpiperazin-1-yl)methyl]-4-(thiophen-3-yl)phenoxy}acetamide

• ChemBase编号: 392820
• 分子式: C28H35N3O3S
• 平均质量: 493.6608
• 单一同位素质量: 493.239913
• SMILES: c1(cc(c2cscc2)ccc1OCC(=O)NCCCOCC)CN1CCN(CC1)c1ccccc1
• Canonical SMILES: CCOCCCNC(=O)COc1ccc(cc1CN1CCN(CC1)c1ccccc1)c1cscc1
• InChI: InChI=1S/C28H35N3O3S/c1-2-33-17-6-12-29-28(32)21-34-27-10-9-23(24-11-18-35-22-24)19-25(27)20-30-13-15-31(16-14-30)26-7-4-3-5-8-26/h3-5,7-11,18-19,22H,2,6,12-17,20-21H2,1H3,(H,29,32)
• InChIKey: LLBIXPYRSZQTOB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-ethoxypropyl)-2-{2-[(4-phenylpiperazin-1-yl)methyl]-4-(thiophen-3-yl)phenoxy}acetamide
• IUPAC传统名: N-(3-ethoxypropyl)-2-{2-[(4-phenylpiperazin-1-yl)methyl]-4-(thiophen-3-yl)phenoxy}acetamide
• 别名: N-(3-ethoxypropyl)-2-[2-[(4-phenyl-1-piperazinyl)methyl]-4-(3-thienyl)phenoxy]acetamide

理论计算性质

JChem

• Acid pKa: 15.283574
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0626044
• LogD (pH = 7.4): 3.7501254
• Log P: 4.1873875
• 摩尔折射率: 143.3155 cm^3
• 极化性: 56.13426 Å^3
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.63
• LOG S: -5.98
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 10