N-(1-cyclopentanecarbonylpiperidin-4-yl)-4-(piperidin-3-yl)benzamide

• ChemBase编号: 669421
• 分子式: C23H33N3O2
• 平均质量: 383.52702
• 单一同位素质量: 383.25727731
• SMILES: N1(C(=O)C2CCCC2)CCC(NC(=O)c2ccc(cc2)C2CNCCC2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)NC(=O)c1ccc(cc1)C1CCCNC1)C1CCCC1
• InChI: InChI=1S/C23H33N3O2/c27-22(18-9-7-17(8-10-18)20-6-3-13-24-16-20)25-21-11-14-26(15-12-21)23(28)19-4-1-2-5-19/h7-10,19-21,24H,1-6,11-16H2,(H,25,27)
• InChIKey: CGYMBDCZQARFFL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-cyclopentanecarbonylpiperidin-4-yl)-4-(piperidin-3-yl)benzamide
• IUPAC传统名: N-(1-cyclopentanecarbonylpiperidin-4-yl)-4-(piperidin-3-yl)benzamide
• 别名: N-[1-(cyclopentylcarbonyl)piperidin-4-yl]-4-piperidin-3-ylbenzamide

理论计算性质

JChem

• Acid pKa: 15.225762
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.0651631
• LogD (pH = 7.4): -0.35373935
• Log P: 2.153215
• 摩尔折射率: 111.7006 cm^3
• 极化性: 43.093323 Å^3
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.69
• LOG S: -4.29
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 4