(3S,4S)-4-({[2-(pyrrolidin-1-yl)-6-(trifluoromethyl)pyrimidin-4-yl]amino}methyl)piperidin-3-ol

• ChemBase编号: 843967
• 分子式: C15H22F3N5O
• 平均质量: 345.3632896
• 单一同位素质量: 345.17764501
• SMILES: c1(nc(cc(n1)C(F)(F)F)NC[C@H]1[C@H](O)CNCC1)N1CCCC1
• Canonical SMILES: O[C@@H]1CNCC[C@H]1CNc1nc(nc(c1)C(F)(F)F)N1CCCC1
• InChI: InChI=1S/C15H22F3N5O/c16-15(17,18)12-7-13(20-8-10-3-4-19-9-11(10)24)22-14(21-12)23-5-1-2-6-23/h7,10-11,19,24H,1-6,8-9H2,(H,20,21,22)/t10-,11+/m0/s1
• InChIKey: OBWOYBWKPFPSRA-WDEREUQCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.546446
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -1.576735
• LogD (pH = 7.4): -0.63411635
• Log P: 1.6443093
• 摩尔折射率: 86.984 cm^3
• 极化性: 31.111492 Å^3
• 极化表面积: 73.31 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 3.11
• LOG S: -3.37
• 极化表面积: 73.31 Å^2
• 可自由旋转的化学键: 4