{1-[(3-chloro-5-fluorophenyl)methyl]-3-[(dimethylamino)methyl]piperidin-3-yl}methanol

• ChemBase编号: 552700
• 分子式: C16H24ClFN2O
• 平均质量: 314.8259632
• 单一同位素质量: 314.1561193
• SMILES: C1(CN(Cc2cc(cc(c2)F)Cl)CCC1)(CN(C)C)CO
• Canonical SMILES: OCC1(CCCN(C1)Cc1cc(F)cc(c1)Cl)CN(C)C
• InChI: InChI=1S/C16H24ClFN2O/c1-19(2)10-16(12-21)4-3-5-20(11-16)9-13-6-14(17)8-15(18)7-13/h6-8,21H,3-5,9-12H2,1-2H3
• InChIKey: RHMZEMPSLUYASZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[(3-chloro-5-fluorophenyl)methyl]-3-[(dimethylamino)methyl]piperidin-3-yl}methanol
• IUPAC传统名: {1-[(3-chloro-5-fluorophenyl)methyl]-3-[(dimethylamino)methyl]piperidin-3-yl}methanol
• 别名: {1-(3-chloro-5-fluorobenzyl)-3-[(dimethylamino)methyl]piperidin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.0323715
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.3513194
• LogD (pH = 7.4): 0.6039175
• Log P: 2.4019332
• 摩尔折射率: 85.9098 cm^3
• 极化性: 33.21533 Å^3
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.66
• LOG S: -1.91
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 5