3-({1-[3-(3-fluorophenyl)phenyl]piperidin-4-yl}amino)-2,2-dimethylpropan-1-ol

• ChemBase编号: 707226
• 分子式: C22H29FN2O
• 平均质量: 356.4768632
• 单一同位素质量: 356.22639178
• SMILES: N1(c2cc(c3cc(F)ccc3)ccc2)CCC(NCC(CO)(C)C)CC1
• Canonical SMILES: OCC(CNC1CCN(CC1)c1cccc(c1)c1cccc(c1)F)(C)C
• InChI: InChI=1S/C22H29FN2O/c1-22(2,16-26)15-24-20-9-11-25(12-10-20)21-8-4-6-18(14-21)17-5-3-7-19(23)13-17/h3-8,13-14,20,24,26H,9-12,15-16H2,1-2H3
• InChIKey: INEHAJXJFQRKSH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({1-[3-(3-fluorophenyl)phenyl]piperidin-4-yl}amino)-2,2-dimethylpropan-1-ol
• IUPAC传统名: 3-({1-[3-(3-fluorophenyl)phenyl]piperidin-4-yl}amino)-2,2-dimethylpropan-1-ol
• 别名: 3-{[1-(3'-fluoro-3-biphenylyl)-4-piperidinyl]amino}-2,2-dimethyl-1-propanol

理论计算性质

JChem

• Acid pKa: 15.088732
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.611624
• LogD (pH = 7.4): 1.2448438
• Log P: 3.856508
• 摩尔折射率: 105.9126 cm^3
• 极化性: 41.921585 Å^3
• 极化表面积: 35.5 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: 2
• 质子供体: 2
• Log P: 4.35
• LOG S: -4.51
• 极化表面积: 35.5 Å^2
• 可自由旋转的化学键: 6