2-(dimethylamino)-1-[4-hydroxy-4-(1H-imidazol-1-ylmethyl)piperidin-1-yl]-2-(4-methylphenyl)ethan-1-one

• ChemBase编号: 785221
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: C(=O)(N1CCC(CC1)(Cn1cncc1)O)C(c1ccc(cc1)C)N(C)C
• Canonical SMILES: CN(C(C(=O)N1CCC(CC1)(O)Cn1cncc1)c1ccc(cc1)C)C
• InChI: InChI=1S/C20H28N4O2/c1-16-4-6-17(7-5-16)18(22(2)3)19(25)24-11-8-20(26,9-12-24)14-23-13-10-21-15-23/h4-7,10,13,15,18,26H,8-9,11-12,14H2,1-3H3
• InChIKey: WCOSSCITFUTKIT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-1-[4-hydroxy-4-(1H-imidazol-1-ylmethyl)piperidin-1-yl]-2-(4-methylphenyl)ethan-1-one
• IUPAC传统名: 2-(dimethylamino)-1-[4-hydroxy-4-(imidazol-1-ylmethyl)piperidin-1-yl]-2-(4-methylphenyl)ethanone
• 别名: 1-[(dimethylamino)(4-methylphenyl)acetyl]-4-(1H-imidazol-1-ylmethyl)piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.251608
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.5341978
• LogD (pH = 7.4): 0.5319014
• Log P: 0.9071683
• 摩尔折射率: 102.6418 cm^3
• 极化性: 39.456963 Å^3
• 极化表面积: 61.6 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: 2.1
• LOG S: -3.59
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 5