N-(2-phenylethyl)-1-[1-(1H-pyrazole-3-carbonyl)piperidin-4-yl]piperidine-3-carboxamide

• ChemBase编号: 697580
• 分子式: C23H31N5O2
• 平均质量: 409.52454
• 单一同位素质量: 409.24777526
• SMILES: c1(C(=O)N2CCC(N3CC(C(=O)NCCc4ccccc4)CCC3)CC2)n[nH]cc1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)C(=O)c1n[nH]cc1)NCCc1ccccc1
• InChI: InChI=1S/C23H31N5O2/c29-22(24-12-8-18-5-2-1-3-6-18)19-7-4-14-28(17-19)20-10-15-27(16-11-20)23(30)21-9-13-25-26-21/h1-3,5-6,9,13,19-20H,4,7-8,10-12,14-17H2,(H,24,29)(H,25,26)
• InChIKey: OOHDVQJPBAQPSU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-phenylethyl)-1-[1-(1H-pyrazole-3-carbonyl)piperidin-4-yl]piperidine-3-carboxamide
• IUPAC传统名: N-(2-phenylethyl)-1-[1-(1H-pyrazole-3-carbonyl)piperidin-4-yl]piperidine-3-carboxamide
• 别名: N-(2-phenylethyl)-1'-(1H-pyrazol-3-ylcarbonyl)-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.376214
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.7207026
• LogD (pH = 7.4): -0.38672596
• Log P: 1.3729554
• 摩尔折射率: 118.0107 cm^3
• 极化性: 44.79333 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: 0.37
• LOG S: -2.5
• 极化表面积: 81.33 Å^2
• 可自由旋转的化学键: 6