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

• ChemBase编号: 477718
• 分子式: C26H39N5O
• 平均质量: 437.62076
• 单一同位素质量: 437.31546089
• SMILES: c1(c(nn(c1)CC)C)CN1CC(CCC(=O)N2CCN(Cc3ccccc3)CC2)CCC1
• Canonical SMILES: CCn1nc(c(c1)CN1CCCC(C1)CCC(=O)N1CCN(CC1)Cc1ccccc1)C
• InChI: InChI=1S/C26H39N5O/c1-3-31-21-25(22(2)27-31)20-29-13-7-10-24(19-29)11-12-26(32)30-16-14-28(15-17-30)18-23-8-5-4-6-9-23/h4-6,8-9,21,24H,3,7,10-20H2,1-2H3
• InChIKey: XSSXZYAMWUTUHZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-benzylpiperazin-1-yl)-3-{1-[(1-ethyl-3-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-3-methylpyrazol-4-yl)methyl]piperidin-3-yl}propan-1-one
• 别名: 1-benzyl-4-(3-{1-[(1-ethyl-3-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): -1.6497017
• LogD (pH = 7.4): 1.5378659
• Log P: 2.8269174
• 摩尔折射率: 142.6035 cm^3
• 极化性: 50.685707 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: -3.07
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 7