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

• ChemBase编号: 436963
• 分子式: C18H32N4O
• 平均质量: 320.47288
• 单一同位素质量: 320.25761166
• SMILES: n1(ncc(c1)CN1CCC(N2CC(CO)CCC2)CC1)C(C)C
• Canonical SMILES: OCC1CCCN(C1)C1CCN(CC1)Cc1cnn(c1)C(C)C
• InChI: InChI=1S/C18H32N4O/c1-15(2)22-13-17(10-19-22)11-20-8-5-18(6-9-20)21-7-3-4-16(12-21)14-23/h10,13,15-16,18,23H,3-9,11-12,14H2,1-2H3
• InChIKey: UGKPNJVSIUYPTA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.431451
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.3467858
• LogD (pH = 7.4): -1.698823
• Log P: 0.9629088
• 摩尔折射率: 106.5661 cm^3
• 极化性: 36.89116 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: 4
• 质子供体: 1
• Log P: 0.96
• LOG S: -1.35
• 极化表面积: 44.53 Å^2
• 可自由旋转的化学键: 5