4-cyclobutaneamido-N-[(1-cyclopentylpiperidin-4-yl)methyl]benzamide

• ChemBase编号: 455090
• 分子式: C23H33N3O2
• 平均质量: 383.52702
• 单一同位素质量: 383.25727731
• SMILES: C(=O)(Nc1ccc(C(=O)NCC2CCN(CC2)C2CCCC2)cc1)C1CCC1
• Canonical SMILES: O=C(c1ccc(cc1)NC(=O)C1CCC1)NCC1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C23H33N3O2/c27-22(19-8-10-20(11-9-19)25-23(28)18-4-3-5-18)24-16-17-12-14-26(15-13-17)21-6-1-2-7-21/h8-11,17-18,21H,1-7,12-16H2,(H,24,27)(H,25,28)
• InChIKey: BNXSOSVOELLKTH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-cyclobutaneamido-N-[(1-cyclopentylpiperidin-4-yl)methyl]benzamide
• IUPAC传统名: 4-cyclobutaneamido-N-[(1-cyclopentylpiperidin-4-yl)methyl]benzamide
• 别名: 4-[(cyclobutylcarbonyl)amino]-N-[(1-cyclopentylpiperidin-4-yl)methyl]benzamide

理论计算性质

JChem

• Acid pKa: 13.449985
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.115776025
• LogD (pH = 7.4): 0.72135365
• Log P: 3.351746
• 摩尔折射率: 113.5786 cm^3
• 极化性: 43.16005 Å^3
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.98
• LOG S: -4.54
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 6