1-(4-benzylpiperazin-1-yl)-3-[1-(3-cyclopropyl-1H-pyrazole-5-carbonyl)piperidin-3-yl]propan-1-one

• ChemBase编号: 441639
• 分子式: C26H35N5O2
• 平均质量: 449.5884
• 单一同位素质量: 449.27907539
• SMILES: c1(C(=O)N2CC(CCC(=O)N3CCN(Cc4ccccc4)CC3)CCC2)cc(n[nH]1)C1CC1
• Canonical SMILES: O=C(N1CCN(CC1)Cc1ccccc1)CCC1CCCN(C1)C(=O)c1[nH]nc(c1)C1CC1
• InChI: InChI=1S/C26H35N5O2/c32-25(30-15-13-29(14-16-30)18-20-5-2-1-3-6-20)11-8-21-7-4-12-31(19-21)26(33)24-17-23(27-28-24)22-9-10-22/h1-3,5-6,17,21-22H,4,7-16,18-19H2,(H,27,28)
• InChIKey: SIHPPDWGBBQTLS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-benzylpiperazin-1-yl)-3-[1-(3-cyclopropyl-1H-pyrazole-5-carbonyl)piperidin-3-yl]propan-1-one
• IUPAC传统名: 1-(4-benzylpiperazin-1-yl)-3-[1-(5-cyclopropyl-2H-pyrazole-3-carbonyl)piperidin-3-yl]propan-1-one
• 别名: 1-benzyl-4-(3-{1-[(3-cyclopropyl-1H-pyrazol-5-yl)carbonyl]-3-piperidinyl}propanoyl)piperazine

理论计算性质

JChem

• Acid pKa: 9.68845
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.78990144
• LogD (pH = 7.4): 2.2216895
• Log P: 2.4028265
• 摩尔折射率: 130.2447 cm^3
• 极化性: 49.50289 Å^3
• 极化表面积: 72.54 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: 2.54
• LOG S: -4.19
• 极化表面积: 72.54 Å^2
• 可自由旋转的化学键: 7