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

• ChemBase编号: 378300
• 分子式: C25H35N5O2
• 平均质量: 437.5777
• 单一同位素质量: 437.27907539
• SMILES: c1(n(nc(c1)C)CC)C(=O)N1CCC(CCC(=O)N2CCN(CC2)c2ccccc2)CC1
• Canonical SMILES: CCn1nc(cc1C(=O)N1CCC(CC1)CCC(=O)N1CCN(CC1)c1ccccc1)C
• InChI: InChI=1S/C25H35N5O2/c1-3-30-23(19-20(2)26-30)25(32)29-13-11-21(12-14-29)9-10-24(31)28-17-15-27(16-18-28)22-7-5-4-6-8-22/h4-8,19,21H,3,9-18H2,1-2H3
• InChIKey: IKSSVJPSFSLGFP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 61.68 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 0
• Log P: 1.18
• LOG S: -5.61

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.1884482
• LogD (pH = 7.4): 2.1921601
• Log P: 2.1922076
• 摩尔折射率: 138.773 cm^3
• 极化性: 47.928513 Å^3
• 极化表面积: 61.68 Å^2