N-(1-{1-[(2-ethoxyphenyl)methyl]piperidin-4-yl}-1H-pyrazol-5-yl)-4-phenylbutanamide

• ChemBase编号: 718676
• 分子式: C27H34N4O2
• 平均质量: 446.58446
• 单一同位素质量: 446.26817635
• SMILES: c1(n(ncc1)C1CCN(Cc2c(OCC)cccc2)CC1)NC(=O)CCCc1ccccc1
• Canonical SMILES: CCOc1ccccc1CN1CCC(CC1)n1nccc1NC(=O)CCCc1ccccc1
• InChI: InChI=1S/C27H34N4O2/c1-2-33-25-13-7-6-12-23(25)21-30-19-16-24(17-20-30)31-26(15-18-28-31)29-27(32)14-8-11-22-9-4-3-5-10-22/h3-7,9-10,12-13,15,18,24H,2,8,11,14,16-17,19-21H2,1H3,(H,29,32)
• InChIKey: HZSHYGKIHGJILE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{1-[(2-ethoxyphenyl)methyl]piperidin-4-yl}-1H-pyrazol-5-yl)-4-phenylbutanamide
• IUPAC传统名: N-(2-{1-[(2-ethoxyphenyl)methyl]piperidin-4-yl}pyrazol-3-yl)-4-phenylbutanamide
• 别名: N-{1-[1-(2-ethoxybenzyl)-4-piperidinyl]-1H-pyrazol-5-yl}-4-phenylbutanamide

理论计算性质

JChem

• Acid pKa: 13.525891
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8042092
• LogD (pH = 7.4): 3.577817
• Log P: 4.4020004
• 摩尔折射率: 144.2771 cm^3
• 极化性: 51.022186 Å^3
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.45
• LOG S: -6.64
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 8