4-{4-[({1-[5-(trifluoromethyl)pyridin-2-yl]piperidin-3-yl}amino)methyl]phenyl}but-3-yn-1-ol

• ChemBase编号: 566213
• 分子式: C22H24F3N3O
• 平均质量: 403.4406696
• 单一同位素质量: 403.18714706
• SMILES: C(c1cnc(N2CC(NCc3ccc(C#CCCO)cc3)CCC2)cc1)(F)(F)F
• Canonical SMILES: OCCC#Cc1ccc(cc1)CNC1CCCN(C1)c1ccc(cn1)C(F)(F)F
• InChI: InChI=1S/C22H24F3N3O/c23-22(24,25)19-10-11-21(27-15-19)28-12-3-5-20(16-28)26-14-18-8-6-17(7-9-18)4-1-2-13-29/h6-11,15,20,26,29H,2-3,5,12-14,16H2
• InChIKey: OOFJDSZARPYKBO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[({1-[5-(trifluoromethyl)pyridin-2-yl]piperidin-3-yl}amino)methyl]phenyl}but-3-yn-1-ol
• IUPAC传统名: 4-{4-[({1-[5-(trifluoromethyl)pyridin-2-yl]piperidin-3-yl}amino)methyl]phenyl}but-3-yn-1-ol
• 别名: 4-{4-[({1-[5-(trifluoromethyl)-2-pyridinyl]-3-piperidinyl}amino)methyl]phenyl}-3-butyn-1-ol

理论计算性质

JChem

• Acid pKa: 15.596411
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.99838465
• LogD (pH = 7.4): 2.185914
• Log P: 4.156713
• 摩尔折射率: 106.3679 cm^3
• 极化性: 39.860714 Å^3
• 极化表面积: 48.39 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.76
• LOG S: -6.39
• 极化表面积: 48.39 Å^2
• 可自由旋转的化学键: 7