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

• ChemBase编号: 675371
• 分子式: C22H31N3O2
• 平均质量: 369.50044
• 单一同位素质量: 369.24162725
• SMILES: N1(C(=O)c2ccc(cc2)CCC(O)(C)C)CC(Cn2c(ncc2)C)CCC1
• Canonical SMILES: O=C(c1ccc(cc1)CCC(O)(C)C)N1CCCC(C1)Cn1ccnc1C
• InChI: InChI=1S/C22H31N3O2/c1-17-23-12-14-24(17)15-19-5-4-13-25(16-19)21(26)20-8-6-18(7-9-20)10-11-22(2,3)27/h6-9,12,14,19,27H,4-5,10-11,13,15-16H2,1-3H3
• InChIKey: WSZPHICQXZOEFG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-4-(4-{3-[(2-methyl-1H-imidazol-1-yl)methyl]piperidine-1-carbonyl}phenyl)butan-2-ol
• IUPAC传统名: 2-methyl-4-(4-{3-[(2-methylimidazol-1-yl)methyl]piperidine-1-carbonyl}phenyl)butan-2-ol
• 别名: 2-methyl-4-[4-({3-[(2-methyl-1H-imidazol-1-yl)methyl]-1-piperidinyl}carbonyl)phenyl]-2-butanol

理论计算性质

JChem

• Acid pKa: 15.385124
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.461963
• LogD (pH = 7.4): 2.2304142
• Log P: 2.4745808
• 摩尔折射率: 108.6911 cm^3
• 极化性: 41.400414 Å^3
• 极化表面积: 58.36 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: 1
• Log P: 1.17
• LOG S: -2.89
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 6