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

• ChemBase编号: 385809
• 分子式: C15H27N3O
• 平均质量: 265.39438
• 单一同位素质量: 265.2154125
• SMILES: n1c(ccn1CC)CN1CC(CO)(CCC1)CCC
• Canonical SMILES: CCCC1(CO)CCCN(C1)Cc1ccn(n1)CC
• InChI: InChI=1S/C15H27N3O/c1-3-7-15(13-19)8-5-9-17(12-15)11-14-6-10-18(4-2)16-14/h6,10,19H,3-5,7-9,11-13H2,1-2H3
• InChIKey: ZZCOEAHKDMOYES-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.071272
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.06303701
• LogD (pH = 7.4): 1.5960565
• Log P: 1.9824885
• 摩尔折射率: 89.7189 cm^3
• 极化性: 30.568192 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: 1.62
• LOG S: -1.51
• 极化表面积: 41.29 Å^2
• 可自由旋转的化学键: 6