1-{1-[(3-ethyl-1H-pyrazol-5-yl)methyl]piperidin-4-yl}-N-(2-methoxyethyl)piperidine-3-carboxamide

• ChemBase编号: 330883
• 分子式: C20H35N5O2
• 平均质量: 377.5242
• 单一同位素质量: 377.27907539
• SMILES: N1(CC(C(=O)NCCOC)CCC1)C1CCN(Cc2[nH]nc(c2)CC)CC1
• Canonical SMILES: COCCNC(=O)C1CCCN(C1)C1CCN(CC1)Cc1[nH]nc(c1)CC
• InChI: InChI=1S/C20H35N5O2/c1-3-17-13-18(23-22-17)15-24-10-6-19(7-11-24)25-9-4-5-16(14-25)20(26)21-8-12-27-2/h13,16,19H,3-12,14-15H2,1-2H3,(H,21,26)(H,22,23)
• InChIKey: KBMXMUICRAMNLS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[(3-ethyl-1H-pyrazol-5-yl)methyl]piperidin-4-yl}-N-(2-methoxyethyl)piperidine-3-carboxamide
• IUPAC传统名: 1-{1-[(5-ethyl-2H-pyrazol-3-yl)methyl]piperidin-4-yl}-N-(2-methoxyethyl)piperidine-3-carboxamide
• 别名: 1'-[(3-ethyl-1H-pyrazol-5-yl)methyl]-N-(2-methoxyethyl)-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.528598
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.445255
• LogD (pH = 7.4): -2.1109478
• Log P: 0.59631586
• 摩尔折射率: 108.8254 cm^3
• 极化性: 41.85864 Å^3
• 极化表面积: 73.49 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.86
• LOG S: -2.69
• 极化表面积: 73.49 Å^2
• 可自由旋转的化学键: 8