{4-[(2-chlorophenyl)methyl]-1-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl}methanol

• ChemBase编号: 370475
• 分子式: C19H26ClN3O
• 平均质量: 347.88224
• 单一同位素质量: 347.17644015
• SMILES: c1(c(nn(c1)C)C)CN1CCC(Cc2c(Cl)cccc2)(CC1)CO
• Canonical SMILES: OCC1(CCN(CC1)Cc1cn(nc1C)C)Cc1ccccc1Cl
• InChI: InChI=1S/C19H26ClN3O/c1-15-17(12-22(2)21-15)13-23-9-7-19(14-24,8-10-23)11-16-5-3-4-6-18(16)20/h3-6,12,24H,7-11,13-14H2,1-2H3
• InChIKey: LMNXSAVZIDGVDC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {4-[(2-chlorophenyl)methyl]-1-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl}methanol
• IUPAC传统名: {4-[(2-chlorophenyl)methyl]-1-[(1,3-dimethylpyrazol-4-yl)methyl]piperidin-4-yl}methanol
• 别名: {4-(2-chlorobenzyl)-1-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-4-piperidinyl}methanol

理论计算性质

JChem

• Acid pKa: 15.094885
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.011190662
• LogD (pH = 7.4): 1.7494512
• Log P: 2.8129513
• 摩尔折射率: 110.5368 cm^3
• 极化性: 38.18261 Å^3
• 极化表面积: 41.29 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: 4
• 质子供体: 1
• Log P: 2.69
• LOG S: -3.48
• 极化表面积: 41.29 Å^2
• 可自由旋转的化学键: 5