4-[4-({3-[(3,4-difluorophenyl)amino]piperidin-1-yl}methyl)phenyl]but-3-yn-1-ol

• ChemBase编号: 775510
• 分子式: C22H24F2N2O
• 平均质量: 370.4355664
• 单一同位素质量: 370.18566984
• SMILES: N1(CC(Nc2cc(c(cc2)F)F)CCC1)Cc1ccc(C#CCCO)cc1
• Canonical SMILES: OCCC#Cc1ccc(cc1)CN1CCCC(C1)Nc1ccc(c(c1)F)F
• InChI: InChI=1S/C22H24F2N2O/c23-21-11-10-19(14-22(21)24)25-20-5-3-12-26(16-20)15-18-8-6-17(7-9-18)4-1-2-13-27/h6-11,14,20,25,27H,2-3,5,12-13,15-16H2
• InChIKey: DMEJVUASLYUXDI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-({3-[(3,4-difluorophenyl)amino]piperidin-1-yl}methyl)phenyl]but-3-yn-1-ol
• IUPAC传统名: 4-[4-({3-[(3,4-difluorophenyl)amino]piperidin-1-yl}methyl)phenyl]but-3-yn-1-ol
• 别名: 4-[4-({3-[(3,4-difluorophenyl)amino]-1-piperidinyl}methyl)phenyl]-3-butyn-1-ol

理论计算性质

JChem

• Acid pKa: 15.596411
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.0493426
• LogD (pH = 7.4): 2.798348
• Log P: 3.9352655
• 摩尔折射率: 103.7303 cm^3
• 极化性: 39.092842 Å^3
• 极化表面积: 35.5 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: 2
• 质子供体: 2
• Log P: 4.14
• LOG S: -5.21
• 极化表面积: 35.5 Å^2
• 可自由旋转的化学键: 7