2-{4-[(3-cyclohexyl-1H-pyrazol-4-yl)methyl]piperazin-1-yl}-1-(piperidin-1-yl)ethan-1-one

• ChemBase编号: 624968
• 分子式: C21H35N5O
• 平均质量: 373.5355
• 单一同位素质量: 373.28416077
• SMILES: c1(c(n[nH]c1)C1CCCCC1)CN1CCN(CC(=O)N2CCCCC2)CC1
• Canonical SMILES: O=C(N1CCCCC1)CN1CCN(CC1)Cc1c[nH]nc1C1CCCCC1
• InChI: InChI=1S/C21H35N5O/c27-20(26-9-5-2-6-10-26)17-25-13-11-24(12-14-25)16-19-15-22-23-21(19)18-7-3-1-4-8-18/h15,18H,1-14,16-17H2,(H,22,23)
• InChIKey: ZBKVYARIHZTUPI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(3-cyclohexyl-1H-pyrazol-4-yl)methyl]piperazin-1-yl}-1-(piperidin-1-yl)ethan-1-one
• IUPAC传统名: 2-{4-[(3-cyclohexyl-1H-pyrazol-4-yl)methyl]piperazin-1-yl}-1-(piperidin-1-yl)ethanone
• 别名: 1-[(3-cyclohexyl-1H-pyrazol-4-yl)methyl]-4-[2-oxo-2-(1-piperidinyl)ethyl]piperazine

理论计算性质

JChem

• Acid pKa: 14.783396
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.60865664
• LogD (pH = 7.4): 2.0793943
• Log P: 2.2795775
• 摩尔折射率: 109.9741 cm^3
• 极化性: 42.275196 Å^3
• 极化表面积: 55.47 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: 4
• 质子供体: 1
• Log P: 2.53
• LOG S: -4.08
• 极化表面积: 55.47 Å^2
• 可自由旋转的化学键: 5