2-phenoxy-N-(4-{4-[4-(thiophen-2-ylmethyl)piperazin-1-yl]piperidin-1-yl}phenyl)acetamide

• ChemBase编号: 555144
• 分子式: C28H34N4O2S
• 平均质量: 490.66016
• 单一同位素质量: 490.24024735
• SMILES: N1(c2ccc(NC(=O)COc3ccccc3)cc2)CCC(N2CCN(Cc3sccc3)CC2)CC1
• Canonical SMILES: O=C(Nc1ccc(cc1)N1CCC(CC1)N1CCN(CC1)Cc1cccs1)COc1ccccc1
• InChI: InChI=1S/C28H34N4O2S/c33-28(22-34-26-5-2-1-3-6-26)29-23-8-10-24(11-9-23)31-14-12-25(13-15-31)32-18-16-30(17-19-32)21-27-7-4-20-35-27/h1-11,20,25H,12-19,21-22H2,(H,29,33)
• InChIKey: NHMODIJLIFPGNY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-phenoxy-N-(4-{4-[4-(thiophen-2-ylmethyl)piperazin-1-yl]piperidin-1-yl}phenyl)acetamide
• IUPAC传统名: 2-phenoxy-N-(4-{4-[4-(thiophen-2-ylmethyl)piperazin-1-yl]piperidin-1-yl}phenyl)acetamide
• 别名: 2-phenoxy-N-(4-{4-[4-(2-thienylmethyl)-1-piperazinyl]-1-piperidinyl}phenyl)acetamide

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 8
• 质子受体: 4
• 质子供体: 1
• Log P: 4.72
• LOG S: -5.17
• 极化表面积: 48.05 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 12.78917
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4638717
• LogD (pH = 7.4): 3.2301521
• Log P: 4.3471837
• 摩尔折射率: 144.3154 cm^3
• 极化性: 54.874607 Å^3
• 极化表面积: 48.05 Å^2
• 可自由旋转的化学键: 8