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

• ChemBase编号: 681100
• 分子式: C15H27N3O
• 平均质量: 265.39438
• 单一同位素质量: 265.2154125
• SMILES: n1n(cc(c1)CCN1CC(CO)(CCC1)CCC)C
• Canonical SMILES: CCCC1(CO)CCCN(C1)CCc1cnn(c1)C
• InChI: InChI=1S/C15H27N3O/c1-3-6-15(13-19)7-4-8-18(12-15)9-5-14-10-16-17(2)11-14/h10-11,19H,3-9,12-13H2,1-2H3
• InChIKey: YTZIYOMUBGYWTM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]-3-propylpiperidin-3-yl}methanol
• IUPAC传统名: {1-[2-(1-methylpyrazol-4-yl)ethyl]-3-propylpiperidin-3-yl}methanol
• 别名: {1-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]-3-propylpiperidin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.07129
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.3450929
• LogD (pH = 7.4): 0.26858312
• Log P: 1.8328698
• 摩尔折射率: 90.2475 cm^3
• 极化性: 30.492167 Å^3
• 极化表面积: 41.29 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.61
• LOG S: -1.5
• 极化表面积: 41.29 Å^2
• 可自由旋转的化学键: 6