3-({4-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl}methyl)piperidin-3-ol

• ChemBase编号: 457138
• 分子式: C16H24F3N5O
• 平均质量: 359.3898696
• 单一同位素质量: 359.19329507
• SMILES: c1(nc(C(F)(F)F)cc(n1)C)N1CCN(CC2(O)CNCCC2)CC1
• Canonical SMILES: Cc1nc(nc(c1)C(F)(F)F)N1CCN(CC1)CC1(O)CCCNC1
• InChI: InChI=1S/C16H24F3N5O/c1-12-9-13(16(17,18)19)22-14(21-12)24-7-5-23(6-8-24)11-15(25)3-2-4-20-10-15/h9,20,25H,2-8,10-11H2,1H3
• InChIKey: KAKGCVCKAGDMJJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({4-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl}methyl)piperidin-3-ol
• IUPAC传统名: 3-({4-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl}methyl)piperidin-3-ol
• 别名: 3-({4-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl}methyl)piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.050341
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.6822505
• LogD (pH = 7.4): -0.9876898
• Log P: 1.4135817
• 摩尔折射率: 89.4577 cm^3
• 极化性: 33.21195 Å^3
• 极化表面积: 64.52 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: 5
• 质子供体: 2
• Log P: 2.07
• LOG S: -2.58
• 极化表面积: 64.52 Å^2
• 可自由旋转的化学键: 4