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

• ChemBase编号: 545340
• 分子式: C21H30N4O2
• 平均质量: 370.4885
• 单一同位素质量: 370.23687622
• SMILES: c1(n(ccn1)C)CN1CCN(C(=O)c2cc(CCC(O)(C)C)ccc2)CC1
• Canonical SMILES: O=C(c1cccc(c1)CCC(O)(C)C)N1CCN(CC1)Cc1nccn1C
• InChI: InChI=1S/C21H30N4O2/c1-21(2,27)8-7-17-5-4-6-18(15-17)20(26)25-13-11-24(12-14-25)16-19-22-9-10-23(19)3/h4-6,9-10,15,27H,7-8,11-14,16H2,1-3H3
• InChIKey: UBNIFTJIVNPFND-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.385123
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0863712
• LogD (pH = 7.4): 1.6636182
• Log P: 1.6842352
• 摩尔折射率: 107.9999 cm^3
• 极化性: 41.081455 Å^3
• 极化表面积: 61.6 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: 1
• Log P: 0.84
• LOG S: -2.62
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 6