1-[4-(3-hydroxy-3-methylbutyl)benzoyl]-4-(1H-imidazol-1-ylmethyl)piperidin-4-ol

• ChemBase编号: 500270
• 分子式: C21H29N3O3
• 平均质量: 371.47326
• 单一同位素质量: 371.2208918
• SMILES: C(=O)(N1CCC(CC1)(Cn1cncc1)O)c1ccc(cc1)CCC(O)(C)C
• Canonical SMILES: O=C(c1ccc(cc1)CCC(O)(C)C)N1CCC(CC1)(O)Cn1cncc1
• InChI: InChI=1S/C21H29N3O3/c1-20(2,26)8-7-17-3-5-18(6-4-17)19(25)24-12-9-21(27,10-13-24)15-23-14-11-22-16-23/h3-6,11,14,16,26-27H,7-10,12-13,15H2,1-2H3
• InChIKey: DIRRVCMYQKMYEF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(3-hydroxy-3-methylbutyl)benzoyl]-4-(1H-imidazol-1-ylmethyl)piperidin-4-ol
• IUPAC传统名: 1-[4-(3-hydroxy-3-methylbutyl)benzoyl]-4-(imidazol-1-ylmethyl)piperidin-4-ol
• 别名: 1-[4-(3-hydroxy-3-methylbutyl)benzoyl]-4-(1H-imidazol-1-ylmethyl)-4-piperidinol

理论计算性质

JChem

• Acid pKa: 14.220764
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.5527568
• LogD (pH = 7.4): 1.0172479
• Log P: 1.0830252
• 摩尔折射率: 105.7131 cm^3
• 极化性: 40.18391 Å^3
• 极化表面积: 78.59 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: 2
• Log P: 0.21
• LOG S: -3.4
• 极化表面积: 78.59 Å^2
• 可自由旋转的化学键: 6