{1-[(5-methyl-1-propyl-1H-pyrazol-4-yl)methyl]-3-(3-phenylpropyl)piperidin-3-yl}methanol

• ChemBase编号: 387489
• 分子式: C23H35N3O
• 平均质量: 369.5435
• 单一同位素质量: 369.27801276
• SMILES: c1(c(n(nc1)CCC)C)CN1CC(CO)(CCCc2ccccc2)CCC1
• Canonical SMILES: CCCn1ncc(c1C)CN1CCCC(C1)(CO)CCCc1ccccc1
• InChI: InChI=1S/C23H35N3O/c1-3-14-26-20(2)22(16-24-26)17-25-15-8-13-23(18-25,19-27)12-7-11-21-9-5-4-6-10-21/h4-6,9-10,16,27H,3,7-8,11-15,17-19H2,1-2H3
• InChIKey: DVDUPUNBOHUKEI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.071244
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3089607
• LogD (pH = 7.4): 3.0565195
• Log P: 4.2014728
• 摩尔折射率: 124.6108 cm^3
• 极化性: 43.712166 Å^3
• 极化表面积: 41.29 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.09
• LOG S: -4.62
• 极化表面积: 41.29 Å^2
• 可自由旋转的化学键: 7