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

• ChemBase编号: 849621
• 分子式: C24H28ClN3O
• 平均质量: 409.95162
• 单一同位素质量: 409.19209021
• SMILES: n1(nccc1)c1cc(c(CN2CCC(Cc3ccc(Cl)cc3)(CC2)CO)cc1)C
• Canonical SMILES: OCC1(CCN(CC1)Cc1ccc(cc1C)n1cccn1)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C24H28ClN3O/c1-19-15-23(28-12-2-11-26-28)8-5-21(19)17-27-13-9-24(18-29,10-14-27)16-20-3-6-22(25)7-4-20/h2-8,11-12,15,29H,9-10,13-14,16-18H2,1H3
• InChIKey: RCRWQNZORHPNTL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.094956
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5363563
• LogD (pH = 7.4): 2.9809182
• Log P: 4.852961
• 摩尔折射率: 120.4448 cm^3
• 极化性: 46.70421 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: 4
• 质子供体: 1
• Log P: 4.85
• LOG S: -5.17
• 极化表面积: 41.29 Å^2
• 可自由旋转的化学键: 6