N-[2-(3-fluorophenyl)ethyl]-2-[4-(4-{[1-(thiophen-2-yl)propyl]amino}piperidin-1-yl)phenyl]acetamide

• ChemBase编号: 466207
• 分子式: C28H34FN3OS
• 平均质量: 479.6524632
• 单一同位素质量: 479.24066194
• SMILES: N1(c2ccc(CC(=O)NCCc3cc(F)ccc3)cc2)CCC(NC(c2sccc2)CC)CC1
• Canonical SMILES: CCC(c1cccs1)NC1CCN(CC1)c1ccc(cc1)CC(=O)NCCc1cccc(c1)F
• InChI: InChI=1S/C28H34FN3OS/c1-2-26(27-7-4-18-34-27)31-24-13-16-32(17-14-24)25-10-8-22(9-11-25)20-28(33)30-15-12-21-5-3-6-23(29)19-21/h3-11,18-19,24,26,31H,2,12-17,20H2,1H3,(H,30,33)
• InChIKey: QXFYSABUBRUBAT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3-fluorophenyl)ethyl]-2-[4-(4-{[1-(thiophen-2-yl)propyl]amino}piperidin-1-yl)phenyl]acetamide
• IUPAC传统名: N-[2-(3-fluorophenyl)ethyl]-2-[4-(4-{[1-(thiophen-2-yl)propyl]amino}piperidin-1-yl)phenyl]acetamide
• 别名: N-[2-(3-fluorophenyl)ethyl]-2-[4-(4-{[1-(2-thienyl)propyl]amino}-1-piperidinyl)phenyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.192435
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.3204012
• LogD (pH = 7.4): 3.3828712
• Log P: 5.511818
• 摩尔折射率: 138.6988 cm^3
• 极化性: 53.05582 Å^3
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 4.96
• LOG S: -7.05
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 9