2-methyl-4-(4-{[3-(1-methyl-1H-imidazole-2-carbonyl)piperidin-1-yl]methyl}phenyl)butan-2-ol

• ChemBase编号: 350940
• 分子式: C22H31N3O2
• 平均质量: 369.50044
• 单一同位素质量: 369.24162725
• SMILES: c1(C(=O)C2CN(Cc3ccc(CCC(O)(C)C)cc3)CCC2)n(ccn1)C
• Canonical SMILES: O=C(c1nccn1C)C1CCCN(C1)Cc1ccc(cc1)CCC(O)(C)C
• InChI: InChI=1S/C22H31N3O2/c1-22(2,27)11-10-17-6-8-18(9-7-17)15-25-13-4-5-19(16-25)20(26)21-23-12-14-24(21)3/h6-9,12,14,19,27H,4-5,10-11,13,15-16H2,1-3H3
• InChIKey: LUPTVYXEXZNHBY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-4-(4-{[3-(1-methyl-1H-imidazole-2-carbonyl)piperidin-1-yl]methyl}phenyl)butan-2-ol
• IUPAC传统名: 2-methyl-4-(4-{[3-(1-methylimidazole-2-carbonyl)piperidin-1-yl]methyl}phenyl)butan-2-ol
• 别名: {1-[4-(3-hydroxy-3-methylbutyl)benzyl]-3-piperidinyl}(1-methyl-1H-imidazol-2-yl)methanone

理论计算性质

JChem

• Acid pKa: 15.242193
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.44853657
• LogD (pH = 7.4): 2.2270606
• Log P: 3.0436826
• 摩尔折射率: 109.2033 cm^3
• 极化性: 41.997643 Å^3
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.14
• LOG S: -2.71
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 7