N-(2-phenylethyl)-1-[1-(1H-pyrazole-4-carbonyl)piperidin-4-yl]piperidine-4-carboxamide

• ChemBase编号: 330420
• 分子式: C23H31N5O2
• 平均质量: 409.52454
• 单一同位素质量: 409.24777526
• SMILES: C(=O)(c1c[nH]nc1)N1CCC(N2CCC(C(=O)NCCc3ccccc3)CC2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)C1CCN(CC1)C(=O)c1c[nH]nc1)NCCc1ccccc1
• InChI: InChI=1S/C23H31N5O2/c29-22(24-11-6-18-4-2-1-3-5-18)19-7-12-27(13-8-19)21-9-14-28(15-10-21)23(30)20-16-25-26-17-20/h1-5,16-17,19,21H,6-15H2,(H,24,29)(H,25,26)
• InChIKey: ZZPJANGANIVGSJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.039475
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.1796231
• LogD (pH = 7.4): -0.68506515
• Log P: 0.7315482
• 摩尔折射率: 118.5367 cm^3
• 极化性: 44.78925 Å^3
• 极化表面积: 81.33 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: 4
• 质子供体: 2
• Log P: 0.03
• LOG S: -4.24
• 极化表面积: 81.33 Å^2
• 可自由旋转的化学键: 6