N-[3-(oxolan-3-yl)propyl]-1-[5-(trifluoromethyl)pyridin-2-yl]piperidin-4-amine

• ChemBase编号: 334115
• 分子式: C18H26F3N3O
• 平均质量: 357.4137496
• 单一同位素质量: 357.20279713
• SMILES: C(c1cnc(N2CCC(CC2)NCCCC2COCC2)cc1)(F)(F)F
• Canonical SMILES: FC(c1ccc(nc1)N1CCC(CC1)NCCCC1COCC1)(F)F
• InChI: InChI=1S/C18H26F3N3O/c19-18(20,21)15-3-4-17(23-12-15)24-9-5-16(6-10-24)22-8-1-2-14-7-11-25-13-14/h3-4,12,14,16,22H,1-2,5-11,13H2
• InChIKey: MCWOWCQLOSSGPP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(oxolan-3-yl)propyl]-1-[5-(trifluoromethyl)pyridin-2-yl]piperidin-4-amine
• IUPAC传统名: N-[3-(oxolan-3-yl)propyl]-1-[5-(trifluoromethyl)pyridin-2-yl]piperidin-4-amine
• 别名: N-[3-(tetrahydrofuran-3-yl)propyl]-1-[5-(trifluoromethyl)pyridin-2-yl]piperidin-4-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.5825065
• LogD (pH = 7.4): -0.057260364
• Log P: 2.846037
• 摩尔折射率: 92.6678 cm^3
• 极化性: 34.467304 Å^3
• 极化表面积: 37.39 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: 3
• 质子供体: 1
• Log P: 2.93
• LOG S: -3.3
• 极化表面积: 37.39 Å^2
• 可自由旋转的化学键: 7