3-[(3-{2-[2-(trifluoromethyl)phenyl]ethyl}piperidin-1-yl)methyl]pyridin-2-amine

• ChemBase编号: 730649
• 分子式: C20H24F3N3
• 平均质量: 363.4198696
• 单一同位素质量: 363.19223244
• SMILES: C(c1c(CCC2CN(Cc3c(nccc3)N)CCC2)cccc1)(F)(F)F
• Canonical SMILES: Nc1ncccc1CN1CCCC(C1)CCc1ccccc1C(F)(F)F
• InChI: InChI=1S/C20H24F3N3/c21-20(22,23)18-8-2-1-6-16(18)10-9-15-5-4-12-26(13-15)14-17-7-3-11-25-19(17)24/h1-3,6-8,11,15H,4-5,9-10,12-14H2,(H2,24,25)
• InChIKey: PZKBWJPOMOBVJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3-{2-[2-(trifluoromethyl)phenyl]ethyl}piperidin-1-yl)methyl]pyridin-2-amine
• IUPAC传统名: 3-[(3-{2-[2-(trifluoromethyl)phenyl]ethyl}piperidin-1-yl)methyl]pyridin-2-amine
• 别名: 3-[(3-{2-[2-(trifluoromethyl)phenyl]ethyl}-1-piperidinyl)methyl]-2-pyridinamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4578593
• LogD (pH = 7.4): 3.178728
• Log P: 4.5786304
• 摩尔折射率: 99.342 cm^3
• 极化性: 36.559906 Å^3
• 极化表面积: 42.15 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: 1
• Log P: 4.19
• LOG S: -4.42
• 极化表面积: 42.15 Å^2
• 可自由旋转的化学键: 6