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

• ChemBase编号: 446120
• 分子式: C21H31N3O
• 平均质量: 341.49034
• 单一同位素质量: 341.24671263
• SMILES: c1(c(n(nc1)CCC)C)CN1CCC(Cc2ccccc2)(CC1)CO
• Canonical SMILES: CCCn1ncc(c1C)CN1CCC(CC1)(CO)Cc1ccccc1
• InChI: InChI=1S/C21H31N3O/c1-3-11-24-18(2)20(15-22-24)16-23-12-9-21(17-25,10-13-23)14-19-7-5-4-6-8-19/h4-8,15,25H,3,9-14,16-17H2,1-2H3
• InChIKey: RWYXDCCOALMJEW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.094955
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.28114587
• LogD (pH = 7.4): 2.0324569
• Log P: 3.156428
• 摩尔折射率: 115.5628 cm^3
• 极化性: 40.02165 Å^3
• 极化表面积: 41.29 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.03
• LOG S: -3.69
• 极化表面积: 41.29 Å^2
• 可自由旋转的化学键: 5