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

• ChemBase编号: 467315
• 分子式: C25H39N5O
• 平均质量: 425.61006
• 单一同位素质量: 425.31546089
• SMILES: c1(n(c2cc(ccc2)C)ccn1)CN1CC(N(CC1)C1CCN(CC1)C(C)C)CCO
• Canonical SMILES: OCCC1CN(CCN1C1CCN(CC1)C(C)C)Cc1nccn1c1cccc(c1)C
• InChI: InChI=1S/C25H39N5O/c1-20(2)28-11-7-22(8-12-28)29-15-14-27(18-24(29)9-16-31)19-25-26-10-13-30(25)23-6-4-5-21(3)17-23/h4-6,10,13,17,20,22,24,31H,7-9,11-12,14-16,18-19H2,1-3H3
• InChIKey: NASBGNSXADARDE-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-(propan-2-yl)piperidin-4-yl]piperazin-2-yl)ethan-1-ol
• IUPAC传统名: 2-[1-(1-isopropylpiperidin-4-yl)-4-{[1-(3-methylphenyl)imidazol-2-yl]methyl}piperazin-2-yl]ethanol
• 别名: 2-(1-(1-isopropyl-4-piperidinyl)-4-{[1-(3-methylphenyl)-1H-imidazol-2-yl]methyl}-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): -2.578062
• LogD (pH = 7.4): 0.08975148
• Log P: 2.3413284
• 摩尔折射率: 138.4138 cm^3
• 极化性: 50.575516 Å^3
• 极化表面积: 47.77 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: 6
• 质子供体: 1
• Log P: 3.13
• LOG S: -1.69
• 极化表面积: 47.77 Å^2
• 可自由旋转的化学键: 6