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

• ChemBase编号: 406910
• 分子式: C20H28F3N5
• 平均质量: 395.4650296
• 单一同位素质量: 395.22968058
• SMILES: c1(nnn(c1)C1CCN(C(Cc2cc(C(F)(F)F)ccc2)C)CC1)C(N)(C)C
• Canonical SMILES: CC(N1CCC(CC1)n1nnc(c1)C(N)(C)C)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C20H28F3N5/c1-14(11-15-5-4-6-16(12-15)20(21,22)23)27-9-7-17(8-10-27)28-13-18(25-26-28)19(2,3)24/h4-6,12-14,17H,7-11,24H2,1-3H3
• InChIKey: NHXZZRMOQDLELO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.432494
• LogD (pH = 7.4): 0.648712
• Log P: 3.5633645
• 摩尔折射率: 115.688 cm^3
• 极化性: 39.258434 Å^3
• 极化表面积: 59.97 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: 4
• 质子供体: 1
• Log P: 2.48
• LOG S: -3.19
• 极化表面积: 59.97 Å^2
• 可自由旋转的化学键: 5