4-[4-(piperidine-1-carbonyl)-1H-1,2,3-triazol-1-yl]-1-{1-[3-(trifluoromethyl)phenyl]propan-2-yl}piperidine

• ChemBase编号: 407484
• 分子式: C23H30F3N5O
• 平均质量: 449.5124096
• 单一同位素质量: 449.24024527
• SMILES: c1(nnn(c1)C1CCN(C(Cc2cc(C(F)(F)F)ccc2)C)CC1)C(=O)N1CCCCC1
• Canonical SMILES: CC(N1CCC(CC1)n1nnc(c1)C(=O)N1CCCCC1)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C23H30F3N5O/c1-17(14-18-6-5-7-19(15-18)23(24,25)26)29-12-8-20(9-13-29)31-16-21(27-28-31)22(32)30-10-3-2-4-11-30/h5-7,15-17,20H,2-4,8-14H2,1H3
• InChIKey: PSHFFPVEDLNDEU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(piperidine-1-carbonyl)-1H-1,2,3-triazol-1-yl]-1-{1-[3-(trifluoromethyl)phenyl]propan-2-yl}piperidine
• IUPAC传统名: 4-[4-(piperidine-1-carbonyl)-1,2,3-triazol-1-yl]-1-{1-[3-(trifluoromethyl)phenyl]propan-2-yl}piperidine
• 别名: 1-{1-methyl-2-[3-(trifluoromethyl)phenyl]ethyl}-4-[4-(1-piperidinylcarbonyl)-1H-1,2,3-triazol-1-yl]piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.7174182
• LogD (pH = 7.4): 2.3364115
• Log P: 3.8888028
• 摩尔折射率: 129.1714 cm^3
• 极化性: 43.598198 Å^3
• 极化表面积: 54.26 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: 5
• 质子供体: 0
• Log P: 2.94
• LOG S: -4.93
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 5