[5-({4-[(3-fluorophenyl)methyl]piperazin-1-yl}methyl)-2-(propan-2-yloxy)phenyl]methanol

• ChemBase编号: 367060
• 分子式: C22H29FN2O2
• 平均质量: 372.4762632
• 单一同位素质量: 372.2213064
• SMILES: c1(c(OC(C)C)ccc(c1)CN1CCN(Cc2cc(F)ccc2)CC1)CO
• Canonical SMILES: OCc1cc(ccc1OC(C)C)CN1CCN(CC1)Cc1cccc(c1)F
• InChI: InChI=1S/C22H29FN2O2/c1-17(2)27-22-7-6-19(12-20(22)16-26)15-25-10-8-24(9-11-25)14-18-4-3-5-21(23)13-18/h3-7,12-13,17,26H,8-11,14-16H2,1-2H3
• InChIKey: SDJDDQLPBWABCJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [5-({4-[(3-fluorophenyl)methyl]piperazin-1-yl}methyl)-2-(propan-2-yloxy)phenyl]methanol
• IUPAC传统名: [5-({4-[(3-fluorophenyl)methyl]piperazin-1-yl}methyl)-2-isopropoxyphenyl]methanol
• 别名: (5-{[4-(3-fluorobenzyl)-1-piperazinyl]methyl}-2-isopropoxyphenyl)methanol

理论计算性质

JChem

• Acid pKa: 14.671673
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.304092
• LogD (pH = 7.4): 3.0071244
• Log P: 3.4772992
• 摩尔折射率: 107.9263 cm^3
• 极化性: 41.59398 Å^3
• 极化表面积: 35.94 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: 2.11
• LOG S: -2.71
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 7