2-(4-{[1-(3-methylphenyl)-1H-imidazol-2-yl]methyl}-1-(1-methylpiperidin-4-yl)piperazin-2-yl)ethan-1-ol

• ChemBase编号: 348387
• 分子式: C23H35N5O
• 平均质量: 397.5569
• 单一同位素质量: 397.28416077
• SMILES: c1(n(c2cc(ccc2)C)ccn1)CN1CC(N(CC1)C1CCN(CC1)C)CCO
• Canonical SMILES: OCCC1CN(CCN1C1CCN(CC1)C)Cc1nccn1c1cccc(c1)C
• InChI: InChI=1S/C23H35N5O/c1-19-4-3-5-21(16-19)28-12-9-24-23(28)18-26-13-14-27(22(17-26)8-15-29)20-6-10-25(2)11-7-20/h3-5,9,12,16,20,22,29H,6-8,10-11,13-15,17-18H2,1-2H3
• InChIKey: HVVIIFAXRPFWJN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[1-(3-methylphenyl)-1H-imidazol-2-yl]methyl}-1-(1-methylpiperidin-4-yl)piperazin-2-yl)ethan-1-ol
• IUPAC传统名: 2-(4-{[1-(3-methylphenyl)imidazol-2-yl]methyl}-1-(1-methylpiperidin-4-yl)piperazin-2-yl)ethanol
• 别名: 2-[4-{[1-(3-methylphenyl)-1H-imidazol-2-yl]methyl}-1-(1-methyl-4-piperidinyl)-2-piperazinyl]ethanol

理论计算性质

JChem

• Acid pKa: 15.921745
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.2211118
• LogD (pH = 7.4): -0.29631072
• Log P: 1.5679454
• 摩尔折射率: 129.2464 cm^3
• 极化性: 46.88461 Å^3
• 极化表面积: 47.77 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: 6
• 质子供体: 1
• Log P: 2.29
• LOG S: -1.03
• 极化表面积: 47.77 Å^2
• 可自由旋转的化学键: 6