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

• ChemBase编号: 598010
• 分子式: C23H26ClN3O
• 平均质量: 395.92504
• 单一同位素质量: 395.17644015
• SMILES: c1(c(n[nH]c1)c1ccccc1)CN1CCC(Cc2c(Cl)cccc2)(CC1)CO
• Canonical SMILES: OCC1(CCN(CC1)Cc1c[nH]nc1c1ccccc1)Cc1ccccc1Cl
• InChI: InChI=1S/C23H26ClN3O/c24-21-9-5-4-8-19(21)14-23(17-28)10-12-27(13-11-23)16-20-15-25-26-22(20)18-6-2-1-3-7-18/h1-9,15,28H,10-14,16-17H2,(H,25,26)
• InChIKey: KEVSWURNADSSLP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.381967
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.4608272
• LogD (pH = 7.4): 3.1101725
• Log P: 4.5909805
• 摩尔折射率: 115.4935 cm^3
• 极化性: 45.63457 Å^3
• 极化表面积: 52.15 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: 3
• 质子供体: 2
• Log P: 4.25
• LOG S: -2.94
• 极化表面积: 52.15 Å^2
• 可自由旋转的化学键: 6