1-[(2-aminopyridin-3-yl)methyl]-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol

• ChemBase编号: 520684
• 分子式: C18H20F3N3O
• 平均质量: 351.3661096
• 单一同位素质量: 351.15584694
• SMILES: C(c1cc(C2(CCN(Cc3c(nccc3)N)CC2)O)ccc1)(F)(F)F
• Canonical SMILES: Nc1ncccc1CN1CCC(CC1)(O)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C18H20F3N3O/c19-18(20,21)15-5-1-4-14(11-15)17(25)6-9-24(10-7-17)12-13-3-2-8-23-16(13)22/h1-5,8,11,25H,6-7,9-10,12H2,(H2,22,23)
• InChIKey: MIWDEMLLUXAQNS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-aminopyridin-3-yl)methyl]-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol
• IUPAC传统名: 1-[(2-aminopyridin-3-yl)methyl]-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol
• 别名: 1-[(2-amino-3-pyridinyl)methyl]-4-[3-(trifluoromethyl)phenyl]-4-piperidinol

理论计算性质

JChem

• Acid pKa: 13.931655
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.123148836
• LogD (pH = 7.4): 1.6714118
• Log P: 2.3066516
• 摩尔折射率: 91.6579 cm^3
• 极化性: 33.636833 Å^3
• 极化表面积: 62.38 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.21
• LOG S: -1.79
• 极化表面积: 62.38 Å^2
• 可自由旋转的化学键: 4