1-(5-{3-[4-(4-methoxyphenyl)piperazin-1-yl]piperidine-1-carbonyl}-1H-pyrazol-3-yl)ethan-1-one

• ChemBase编号: 627598
• 分子式: C22H29N5O3
• 平均质量: 411.49736
• 单一同位素质量: 411.22703981
• SMILES: c1(cc(n[nH]1)C(=O)C)C(=O)N1CC(N2CCN(c3ccc(cc3)OC)CC2)CCC1
• Canonical SMILES: COc1ccc(cc1)N1CCN(CC1)C1CCCN(C1)C(=O)c1[nH]nc(c1)C(=O)C
• InChI: InChI=1S/C22H29N5O3/c1-16(28)20-14-21(24-23-20)22(29)27-9-3-4-18(15-27)26-12-10-25(11-13-26)17-5-7-19(30-2)8-6-17/h5-8,14,18H,3-4,9-13,15H2,1-2H3,(H,23,24)
• InChIKey: CKDWFNQIVOWNGB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-{3-[4-(4-methoxyphenyl)piperazin-1-yl]piperidine-1-carbonyl}-1H-pyrazol-3-yl)ethan-1-one
• IUPAC传统名: 1-(5-{3-[4-(4-methoxyphenyl)piperazin-1-yl]piperidine-1-carbonyl}-1H-pyrazol-3-yl)ethanone
• 别名: 1-[5-({3-[4-(4-methoxyphenyl)-1-piperazinyl]-1-piperidinyl}carbonyl)-1H-pyrazol-3-yl]ethanone

理论计算性质

JChem

• Acid pKa: 7.886732
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.24850239
• LogD (pH = 7.4): 1.277177
• Log P: 1.2493387
• 摩尔折射率: 116.7676 cm^3
• 极化性: 43.635746 Å^3
• 极化表面积: 81.77 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.96
• LOG S: -3.02
• 极化表面积: 81.77 Å^2
• 可自由旋转的化学键: 4