1-(4-benzylpiperazin-1-yl)-3-{1-[(1-ethyl-5-methyl-1H-pyrazol-4-yl)methyl]piperidin-3-yl}propan-1-one

• ChemBase编号: 448377
• 分子式: C26H39N5O
• 平均质量: 437.62076
• 单一同位素质量: 437.31546089
• SMILES: c1(c(n(nc1)CC)C)CN1CC(CCC(=O)N2CCN(Cc3ccccc3)CC2)CCC1
• Canonical SMILES: CCn1ncc(c1C)CN1CCCC(C1)CCC(=O)N1CCN(CC1)Cc1ccccc1
• InChI: InChI=1S/C26H39N5O/c1-3-31-22(2)25(18-27-31)21-29-13-7-10-24(20-29)11-12-26(32)30-16-14-28(15-17-30)19-23-8-5-4-6-9-23/h4-6,8-9,18,24H,3,7,10-17,19-21H2,1-2H3
• InChIKey: GNXJFAFXXXITRA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-benzylpiperazin-1-yl)-3-{1-[(1-ethyl-5-methyl-1H-pyrazol-4-yl)methyl]piperidin-3-yl}propan-1-one
• IUPAC传统名: 1-(4-benzylpiperazin-1-yl)-3-{1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]piperidin-3-yl}propan-1-one
• 别名: 1-benzyl-4-(3-{1-[(1-ethyl-5-methyl-1H-pyrazol-4-yl)methyl]-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): -1.6064246
• LogD (pH = 7.4): 1.5758437
• Log P: 2.8951087
• 摩尔折射率: 143.1617 cm^3
• 极化性: 50.687195 Å^3
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.33
• LOG S: -3.04
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 7