6-{4-[3-(trifluoromethyl)phenoxy]piperidin-1-yl}pyrimidine-2,4-diamine

• ChemBase编号: 380728
• 分子式: C16H18F3N5O
• 平均质量: 353.3422296
• 单一同位素质量: 353.14634488
• SMILES: n1c(N2CCC(Oc3cc(C(F)(F)F)ccc3)CC2)cc(nc1N)N
• Canonical SMILES: Nc1nc(N)nc(c1)N1CCC(CC1)Oc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C16H18F3N5O/c17-16(18,19)10-2-1-3-12(8-10)25-11-4-6-24(7-5-11)14-9-13(20)22-15(21)23-14/h1-3,8-9,11H,4-7H2,(H4,20,21,22,23)
• InChIKey: ILXRWBIKGNQORW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{4-[3-(trifluoromethyl)phenoxy]piperidin-1-yl}pyrimidine-2,4-diamine
• IUPAC传统名: 6-{4-[3-(trifluoromethyl)phenoxy]piperidin-1-yl}pyrimidine-2,4-diamine
• 别名: 6-{4-[3-(trifluoromethyl)phenoxy]-1-piperidinyl}-2,4-pyrimidinediamine

理论计算性质

JChem

• 极化性: 31.853338 Å^3
• 极化表面积: 90.29 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 17.082273
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.4248427
• LogD (pH = 7.4): 2.716558
• Log P: 2.8976882
• 摩尔折射率: 91.0826 cm^3

Provided by Chembridge

• 极化表面积: 90.29 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 2
• Log P: 3.04
• LOG S: -4.37