2-{1-[(2-fluoro-4-methoxyphenyl)methyl]-4-[(1-methyl-1H-1,3-benzodiazol-2-yl)methyl]piperazin-2-yl}ethan-1-ol

• ChemBase编号: 718824
• 分子式: C23H29FN4O2
• 平均质量: 412.5003632
• 单一同位素质量: 412.22745441
• SMILES: c1(nc2c(n1C)cccc2)CN1CC(N(Cc2c(cc(cc2)OC)F)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(cc1F)OC)Cc1nc2c(n1C)cccc2
• InChI: InChI=1S/C23H29FN4O2/c1-26-22-6-4-3-5-21(22)25-23(26)16-27-10-11-28(18(15-27)9-12-29)14-17-7-8-19(30-2)13-20(17)24/h3-8,13,18,29H,9-12,14-16H2,1-2H3
• InChIKey: ADTOZRAIIHACHQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(2-fluoro-4-methoxyphenyl)methyl]-4-[(1-methyl-1H-1,3-benzodiazol-2-yl)methyl]piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{1-[(2-fluoro-4-methoxyphenyl)methyl]-4-[(1-methyl-1,3-benzodiazol-2-yl)methyl]piperazin-2-yl}ethanol
• 别名: 2-{1-(2-fluoro-4-methoxybenzyl)-4-[(1-methyl-1H-benzimidazol-2-yl)methyl]-2-piperazinyl}ethanol

理论计算性质

JChem

• Acid pKa: 15.921743
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.88131726
• LogD (pH = 7.4): 2.3211632
• Log P: 2.4839914
• 摩尔折射率: 115.9051 cm^3
• 极化性: 45.836254 Å^3
• 极化表面积: 53.76 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: 3.42
• LOG S: -2.03
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 6