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

• ChemBase编号: 723685
• 分子式: C26H37N5O2
• 平均质量: 451.60428
• 单一同位素质量: 451.29472545
• SMILES: c1(n(nc(c1)CC)C)C(=O)N1CC(CCC(=O)N2CCN(Cc3ccccc3)CC2)CCC1
• Canonical SMILES: CCc1nn(c(c1)C(=O)N1CCCC(C1)CCC(=O)N1CCN(CC1)Cc1ccccc1)C
• InChI: InChI=1S/C26H37N5O2/c1-3-23-18-24(28(2)27-23)26(33)31-13-7-10-22(20-31)11-12-25(32)30-16-14-29(15-17-30)19-21-8-5-4-6-9-21/h4-6,8-9,18,22H,3,7,10-17,19-20H2,1-2H3
• InChIKey: LGKHPEWTFUPWEP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.834329
• LogD (pH = 7.4): 2.2682745
• Log P: 2.4472423
• 摩尔折射率: 142.6884 cm^3
• 极化性: 50.150215 Å^3
• 极化表面积: 61.68 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: 0
• Log P: 2.52
• LOG S: -4.17
• 极化表面积: 61.68 Å^2
• 可自由旋转的化学键: 6