1-(2-{[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]amino}ethyl)piperidin-4-ol

• ChemBase编号: 329637
• 分子式: C14H21F3N4O
• 平均质量: 318.3379496
• 单一同位素质量: 318.16674597
• SMILES: C(F)(F)(F)CCc1nc(ncc1)NCCN1CCC(CC1)O
• Canonical SMILES: OC1CCN(CC1)CCNc1nccc(n1)CCC(F)(F)F
• InChI: InChI=1S/C14H21F3N4O/c15-14(16,17)5-1-11-2-6-18-13(20-11)19-7-10-21-8-3-12(22)4-9-21/h2,6,12,22H,1,3-5,7-10H2,(H,18,19,20)
• InChIKey: UIGXBRSCNMRNAK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]amino}ethyl)piperidin-4-ol
• IUPAC传统名: 1-(2-{[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]amino}ethyl)piperidin-4-ol
• 别名: 1-(2-{[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]amino}ethyl)piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.970241
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.3842505
• LogD (pH = 7.4): 0.3698024
• Log P: 1.00464
• 摩尔折射率: 79.2082 cm^3
• 极化性: 28.767744 Å^3
• 极化表面积: 61.28 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.82
• LOG S: -1.21
• 极化表面积: 61.28 Å^2
• 可自由旋转的化学键: 6