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

• ChemBase编号: 384160
• 分子式: C21H32N4O
• 平均质量: 356.50498
• 单一同位素质量: 356.25761166
• SMILES: c1(n(ccn1)C)CN1CCN(Cc2ccc(CCC(O)(C)C)cc2)CC1
• Canonical SMILES: Cn1ccnc1CN1CCN(CC1)Cc1ccc(cc1)CCC(O)(C)C
• InChI: InChI=1S/C21H32N4O/c1-21(2,26)9-8-18-4-6-19(7-5-18)16-24-12-14-25(15-13-24)17-20-22-10-11-23(20)3/h4-7,10-11,26H,8-9,12-17H2,1-3H3
• InChIKey: MEDHLECAFWSZSF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.385124
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.43023133
• LogD (pH = 7.4): 1.6991042
• Log P: 2.3276396
• 摩尔折射率: 107.6708 cm^3
• 极化性: 41.629253 Å^3
• 极化表面积: 44.53 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: 1.41
• LOG S: -2.0
• 极化表面积: 44.53 Å^2
• 可自由旋转的化学键: 7