1-{1-[1-methyl-3-(propan-2-yl)-1H-pyrazole-5-carbonyl]piperidin-4-yl}piperidin-3-ol

• ChemBase编号: 759227
• 分子式: C18H30N4O2
• 平均质量: 334.4564
• 单一同位素质量: 334.23687622
• SMILES: c1(n(nc(c1)C(C)C)C)C(=O)N1CCC(N2CC(O)CCC2)CC1
• Canonical SMILES: OC1CCCN(C1)C1CCN(CC1)C(=O)c1cc(nn1C)C(C)C
• InChI: InChI=1S/C18H30N4O2/c1-13(2)16-11-17(20(3)19-16)18(24)21-9-6-14(7-10-21)22-8-4-5-15(23)12-22/h11,13-15,23H,4-10,12H2,1-3H3
• InChIKey: MNOXOIPTLRZZMF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.88596
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.479372
• LogD (pH = 7.4): -0.9705349
• Log P: 0.79626036
• 摩尔折射率: 106.4582 cm^3
• 极化性: 36.295933 Å^3
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.33
• LOG S: -2.67
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 3