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

• ChemBase编号: 664019
• 分子式: C25H35N5O2
• 平均质量: 437.5777
• 单一同位素质量: 437.27907539
• SMILES: c1(n(ncc1)C1CCN(C2CCN(C(=O)C)CC2)CC1)NC(=O)CCCc1ccccc1
• Canonical SMILES: O=C(Nc1ccnn1C1CCN(CC1)C1CCN(CC1)C(=O)C)CCCc1ccccc1
• InChI: InChI=1S/C25H35N5O2/c1-20(31)28-16-11-22(12-17-28)29-18-13-23(14-19-29)30-24(10-15-26-30)27-25(32)9-5-8-21-6-3-2-4-7-21/h2-4,6-7,10,15,22-23H,5,8-9,11-14,16-19H2,1H3,(H,27,32)
• InChIKey: YXKCEDOVQZYTNI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[1-(1-acetylpiperidin-4-yl)piperidin-4-yl]-1H-pyrazol-5-yl}-4-phenylbutanamide
• IUPAC传统名: N-{2-[1-(1-acetylpiperidin-4-yl)piperidin-4-yl]pyrazol-3-yl}-4-phenylbutanamide
• 别名: N-[1-(1'-acetyl-1,4'-bipiperidin-4-yl)-1H-pyrazol-5-yl]-4-phenylbutanamide

理论计算性质

JChem

• Acid pKa: 13.525908
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.541675
• LogD (pH = 7.4): -0.03033382
• Log P: 1.732091
• 摩尔折射率: 138.175 cm^3
• 极化性: 48.59133 Å^3
• 极化表面积: 70.47 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: 5
• 质子供体: 1
• Log P: 0.79
• LOG S: -5.06
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 7