1-(4-benzylpiperazin-1-yl)-3-{1-[2-(3,5-dimethyl-1H-pyrazol-1-yl)acetyl]piperidin-3-yl}propan-1-one

• ChemBase编号: 740573
• 分子式: C26H37N5O2
• 平均质量: 451.60428
• 单一同位素质量: 451.29472545
• SMILES: n1(nc(cc1C)C)CC(=O)N1CC(CCC(=O)N2CCN(Cc3ccccc3)CC2)CCC1
• Canonical SMILES: O=C(N1CCN(CC1)Cc1ccccc1)CCC1CCCN(C1)C(=O)Cn1nc(cc1C)C
• InChI: InChI=1S/C26H37N5O2/c1-21-17-22(2)31(27-21)20-26(33)30-12-6-9-24(19-30)10-11-25(32)29-15-13-28(14-16-29)18-23-7-4-3-5-8-23/h3-5,7-8,17,24H,6,9-16,18-20H2,1-2H3
• InChIKey: JZKYMHATKABVHP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-benzylpiperazin-1-yl)-3-{1-[2-(3,5-dimethyl-1H-pyrazol-1-yl)acetyl]piperidin-3-yl}propan-1-one
• IUPAC传统名: 1-(4-benzylpiperazin-1-yl)-3-{1-[2-(3,5-dimethylpyrazol-1-yl)acetyl]piperidin-3-yl}propan-1-one
• 别名: 1-benzyl-4-(3-{1-[(3,5-dimethyl-1H-pyrazol-1-yl)acetyl]-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): 0.23133081
• LogD (pH = 7.4): 1.6676688
• Log P: 1.8466669
• 摩尔折射率: 142.1621 cm^3
• 极化性: 50.361122 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: 2.54
• LOG S: -3.67
• 极化表面积: 61.68 Å^2
• 可自由旋转的化学键: 7