{3-[(3-chlorophenyl)methyl]-1-[2-(1H-imidazol-2-yl)benzoyl]piperidin-3-yl}methanol

• ChemBase编号: 376962
• 分子式: C23H24ClN3O2
• 平均质量: 409.90856
• 单一同位素质量: 409.1557047
• SMILES: C(=O)(N1CC(Cc2cc(Cl)ccc2)(CO)CCC1)c1c(c2ncc[nH]2)cccc1
• Canonical SMILES: OCC1(CCCN(C1)C(=O)c1ccccc1c1[nH]ccn1)Cc1cccc(c1)Cl
• InChI: InChI=1S/C23H24ClN3O2/c24-18-6-3-5-17(13-18)14-23(16-28)9-4-12-27(15-23)22(29)20-8-2-1-7-19(20)21-25-10-11-26-21/h1-3,5-8,10-11,13,28H,4,9,12,14-16H2,(H,25,26)
• InChIKey: IDRZCUYWMGPHDF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.35365
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.1068966
• LogD (pH = 7.4): 3.6535842
• Log P: 3.6725245
• 摩尔折射率: 125.2734 cm^3
• 极化性: 44.478878 Å^3
• 极化表面积: 69.22 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: 3
• 质子供体: 2
• Log P: 3.0
• LOG S: -4.98
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 5