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

• ChemBase编号: 380980
• 分子式: C15H27N3O
• 平均质量: 265.39438
• 单一同位素质量: 265.2154125
• SMILES: c1(c([nH]nc1C)C)CN1CC(CO)(CCC1)CCC
• Canonical SMILES: CCCC1(CO)CCCN(C1)Cc1c(C)n[nH]c1C
• InChI: InChI=1S/C15H27N3O/c1-4-6-15(11-19)7-5-8-18(10-15)9-14-12(2)16-17-13(14)3/h19H,4-11H2,1-3H3,(H,16,17)
• InChIKey: XCNQJZVNKNIJPY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-3-propylpiperidin-3-yl}methanol
• IUPAC传统名: {1-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-3-propylpiperidin-3-yl}methanol
• 别名: {1-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-3-propyl-3-piperidinyl}methanol

理论计算性质

JChem

• Acid pKa: 14.758096
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.3408757
• LogD (pH = 7.4): 0.33235964
• Log P: 1.751464
• 摩尔折射率: 80.0177 cm^3
• 极化性: 30.488605 Å^3
• 极化表面积: 52.15 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: 3
• 质子供体: 2
• Log P: 2.16
• LOG S: -1.97
• 极化表面积: 52.15 Å^2
• 可自由旋转的化学键: 5