2-[4-(3-propoxypiperidin-1-yl)piperidin-1-yl]-5-(trifluoromethyl)pyridine

• ChemBase编号: 753581
• 分子式: C19H28F3N3O
• 平均质量: 371.4403296
• 单一同位素质量: 371.21844719
• SMILES: C(c1cnc(N2CCC(N3CC(OCCC)CCC3)CC2)cc1)(F)(F)F
• Canonical SMILES: CCCOC1CCCN(C1)C1CCN(CC1)c1ccc(cn1)C(F)(F)F
• InChI: InChI=1S/C19H28F3N3O/c1-2-12-26-17-4-3-9-25(14-17)16-7-10-24(11-8-16)18-6-5-15(13-23-18)19(20,21)22/h5-6,13,16-17H,2-4,7-12,14H2,1H3
• InChIKey: WZPBSEHXXPINGQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(3-propoxypiperidin-1-yl)piperidin-1-yl]-5-(trifluoromethyl)pyridine
• IUPAC传统名: 2-[4-(3-propoxypiperidin-1-yl)piperidin-1-yl]-5-(trifluoromethyl)pyridine
• 别名: 3-propoxy-1'-[5-(trifluoromethyl)pyridin-2-yl]-1,4'-bipiperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.2488403
• LogD (pH = 7.4): 1.8529146
• Log P: 3.6606488
• 摩尔折射率: 97.5953 cm^3
• 极化性: 36.291477 Å^3
• 极化表面积: 28.6 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: 3
• 质子供体: 0
• Log P: 4.22
• LOG S: -4.5
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 6