N-[2-(3-{[4-(3-chlorophenyl)piperazin-1-yl]methyl}phenoxy)propyl]thiophene-2-carboxamide

• ChemBase编号: 538965
• 分子式: C25H28ClN3O2S
• 平均质量: 470.02672
• 单一同位素质量: 469.15907583
• SMILES: N1(c2cc(Cl)ccc2)CCN(Cc2cc(OC(CNC(=O)c3sccc3)C)ccc2)CC1
• Canonical SMILES: CC(Oc1cccc(c1)CN1CCN(CC1)c1cccc(c1)Cl)CNC(=O)c1cccs1
• InChI: InChI=1S/C25H28ClN3O2S/c1-19(17-27-25(30)24-9-4-14-32-24)31-23-8-2-5-20(15-23)18-28-10-12-29(13-11-28)22-7-3-6-21(26)16-22/h2-9,14-16,19H,10-13,17-18H2,1H3,(H,27,30)
• InChIKey: VWHQTKSHVFCRHD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3-{[4-(3-chlorophenyl)piperazin-1-yl]methyl}phenoxy)propyl]thiophene-2-carboxamide
• IUPAC传统名: N-[2-(3-{[4-(3-chlorophenyl)piperazin-1-yl]methyl}phenoxy)propyl]thiophene-2-carboxamide
• 别名: N-[2-(3-{[4-(3-chlorophenyl)-1-piperazinyl]methyl}phenoxy)propyl]-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 14.124287
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1885195
• LogD (pH = 7.4): 4.8731685
• Log P: 5.3047495
• 摩尔折射率: 131.7901 cm^3
• 极化性: 50.22628 Å^3
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 5.06
• LOG S: -6.18
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 8