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

• ChemBase编号: 741377
• 分子式: C24H26FN3OS
• 平均质量: 423.5461432
• 单一同位素质量: 423.17806169
• SMILES: N1(c2ccc(NC(=O)Cc3cc(F)ccc3)cc2)CCC(NCc2cscc2)CC1
• Canonical SMILES: O=C(Cc1cccc(c1)F)Nc1ccc(cc1)N1CCC(CC1)NCc1cscc1
• InChI: InChI=1S/C24H26FN3OS/c25-20-3-1-2-18(14-20)15-24(29)27-22-4-6-23(7-5-22)28-11-8-21(9-12-28)26-16-19-10-13-30-17-19/h1-7,10,13-14,17,21,26H,8-9,11-12,15-16H2,(H,27,29)
• InChIKey: YEQVFOIWNFODDX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.492906
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.2788292
• LogD (pH = 7.4): 2.4439855
• Log P: 4.444715
• 摩尔折射率: 122.1627 cm^3
• 极化性: 45.67687 Å^3
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 4.03
• LOG S: -6.36
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 7