1-[1-(cyclopent-1-ene-1-carbonyl)piperidin-4-yl]-N-(2-phenylethyl)piperidine-4-carboxamide

• ChemBase编号: 821458
• 分子式: C25H35N3O2
• 平均质量: 409.5643
• 单一同位素质量: 409.27292738
• SMILES: C(=O)(N1CCC(N2CCC(C(=O)NCCc3ccccc3)CC2)CC1)C1=CCCC1
• Canonical SMILES: O=C(C1CCN(CC1)C1CCN(CC1)C(=O)C1=CCCC1)NCCc1ccccc1
• InChI: InChI=1S/C25H35N3O2/c29-24(26-15-10-20-6-2-1-3-7-20)21-11-16-27(17-12-21)23-13-18-28(19-14-23)25(30)22-8-4-5-9-22/h1-3,6-8,21,23H,4-5,9-19H2,(H,26,29)
• InChIKey: MCKPDDCJMLGKIE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(cyclopent-1-ene-1-carbonyl)piperidin-4-yl]-N-(2-phenylethyl)piperidine-4-carboxamide
• IUPAC传统名: 1-[1-(cyclopent-1-ene-1-carbonyl)piperidin-4-yl]-N-(2-phenylethyl)piperidine-4-carboxamide
• 别名: 1'-(1-cyclopenten-1-ylcarbonyl)-N-(2-phenylethyl)-1,4'-bipiperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 16.042475
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.85401285
• LogD (pH = 7.4): 0.58397114
• Log P: 2.4661696
• 摩尔折射率: 121.6559 cm^3
• 极化性: 46.838017 Å^3
• 极化表面积: 52.65 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: 1
• Log P: 1.76
• LOG S: -4.9
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 6