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

• ChemBase编号: 755362
• 分子式: C26H30N4O2
• 平均质量: 430.542
• 单一同位素质量: 430.23687622
• SMILES: c1(n(ncc1)C1CCN(C(=O)c2ccc(cc2)C)CC1)NC(=O)CCCc1ccccc1
• Canonical SMILES: O=C(Nc1ccnn1C1CCN(CC1)C(=O)c1ccc(cc1)C)CCCc1ccccc1
• InChI: InChI=1S/C26H30N4O2/c1-20-10-12-22(13-11-20)26(32)29-18-15-23(16-19-29)30-24(14-17-27-30)28-25(31)9-5-8-21-6-3-2-4-7-21/h2-4,6-7,10-14,17,23H,5,8-9,15-16,18-19H2,1H3,(H,28,31)
• InChIKey: CHOBBZRYMDCIPU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.525887
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.072806
• LogD (pH = 7.4): 4.0728793
• Log P: 4.0728807
• 摩尔折射率: 138.4356 cm^3
• 极化性: 47.964737 Å^3
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.13
• LOG S: -7.88
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 7