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

• ChemBase编号: 517033
• 分子式: C27H33N3OS
• 平均质量: 447.63542
• 单一同位素质量: 447.23443369
• SMILES: N1(c2ccc(CC(=O)NCc3ccccc3)cc2)CCC(NC(Cc2cscc2)C)CC1
• Canonical SMILES: CC(Cc1cscc1)NC1CCN(CC1)c1ccc(cc1)CC(=O)NCc1ccccc1
• InChI: InChI=1S/C27H33N3OS/c1-21(17-24-13-16-32-20-24)29-25-11-14-30(15-12-25)26-9-7-22(8-10-26)18-27(31)28-19-23-5-3-2-4-6-23/h2-10,13,16,20-21,25,29H,11-12,14-15,17-19H2,1H3,(H,28,31)
• InChIKey: OZBZOYBGXHJFHY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.764982
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.4831764
• LogD (pH = 7.4): 2.1668515
• Log P: 4.7141542
• 摩尔折射率: 134.1743 cm^3
• 极化性: 51.497936 Å^3
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 4.29
• LOG S: -5.97
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 9