[1-(1-{[3,5-dimethyl-1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}piperidin-3-yl)piperidin-4-yl]methanol

• ChemBase编号: 617681
• 分子式: C20H36N4O
• 平均质量: 348.52604
• 单一同位素质量: 348.28891179
• SMILES: c1(c(n(nc1C)C(C)C)C)CN1CC(N2CCC(CC2)CO)CCC1
• Canonical SMILES: OCC1CCN(CC1)C1CCCN(C1)Cc1c(C)nn(c1C)C(C)C
• InChI: InChI=1S/C20H36N4O/c1-15(2)24-17(4)20(16(3)21-24)13-22-9-5-6-19(12-22)23-10-7-18(14-25)8-11-23/h15,18-19,25H,5-14H2,1-4H3
• InChIKey: BBZBXFADZKEZPX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-(1-{[3,5-dimethyl-1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}piperidin-3-yl)piperidin-4-yl]methanol
• IUPAC传统名: (1-{1-[(1-isopropyl-3,5-dimethylpyrazol-4-yl)methyl]piperidin-3-yl}piperidin-4-yl)methanol
• 别名: {1'-[(1-isopropyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1,3'-bipiperidin-4-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.46719
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.9123449
• LogD (pH = 7.4): -0.40588757
• Log P: 1.7096865
• 摩尔折射率: 116.1853 cm^3
• 极化性: 40.41691 Å^3
• 极化表面积: 44.53 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: 1.69
• LOG S: -2.84
• 极化表面积: 44.53 Å^2
• 可自由旋转的化学键: 4