1-[6-(aminomethyl)-2-methylpyrimidin-4-yl]-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol

• ChemBase编号: 336192
• 分子式: C18H21F3N4O
• 平均质量: 366.3807496
• 单一同位素质量: 366.16674597
• SMILES: c1(nc(nc(c1)CN)C)N1CCC(c2cc(C(F)(F)F)ccc2)(CC1)O
• Canonical SMILES: NCc1nc(C)nc(c1)N1CCC(CC1)(O)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C18H21F3N4O/c1-12-23-15(11-22)10-16(24-12)25-7-5-17(26,6-8-25)13-3-2-4-14(9-13)18(19,20)21/h2-4,9-10,26H,5-8,11,22H2,1H3
• InChIKey: RWKZSHSPDFWEIR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[6-(aminomethyl)-2-methylpyrimidin-4-yl]-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol
• IUPAC传统名: 1-[6-(aminomethyl)-2-methylpyrimidin-4-yl]-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol
• 别名: 1-[6-(aminomethyl)-2-methylpyrimidin-4-yl]-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.930116
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.35294124
• LogD (pH = 7.4): 1.330205
• Log P: 2.4254086
• 摩尔折射率: 94.2402 cm^3
• 极化性: 34.549038 Å^3
• 极化表面积: 75.27 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.14
• LOG S: -1.84
• 极化表面积: 75.27 Å^2
• 可自由旋转的化学键: 3