N-cyclopentyl-4-(4-{[1-(thiophen-3-yl)propan-2-yl]amino}piperidin-1-yl)benzamide

• ChemBase编号: 375323
• 分子式: C24H33N3OS
• 平均质量: 411.60332
• 单一同位素质量: 411.23443369
• SMILES: C(=O)(NC1CCCC1)c1ccc(N2CCC(NC(Cc3cscc3)C)CC2)cc1
• Canonical SMILES: CC(Cc1cscc1)NC1CCN(CC1)c1ccc(cc1)C(=O)NC1CCCC1
• InChI: InChI=1S/C24H33N3OS/c1-18(16-19-12-15-29-17-19)25-22-10-13-27(14-11-22)23-8-6-20(7-9-23)24(28)26-21-4-2-3-5-21/h6-9,12,15,17-18,21-22,25H,2-5,10-11,13-14,16H2,1H3,(H,26,28)
• InChIKey: BDDDJLAUARLIFA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.793376
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.1428773
• LogD (pH = 7.4): 1.8170387
• Log P: 4.3642173
• 摩尔折射率: 121.9235 cm^3
• 极化性: 46.468735 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: 4.1
• LOG S: -5.95
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 7