[(3S,5R)-1-(6-cyclopropylpyrimidin-4-yl)-5-[(dimethylamino)methyl]piperidin-3-yl]methanol

• ChemBase编号: 578694
• 分子式: C16H26N4O
• 平均质量: 290.40384
• 单一同位素质量: 290.21066147
• SMILES: N1(c2cc(C3CC3)ncn2)C[C@H](C[C@@H](C1)CO)CN(C)C
• Canonical SMILES: OC[C@H]1C[C@H](CN(C)C)CN(C1)c1ncnc(c1)C1CC1
• InChI: InChI=1S/C16H26N4O/c1-19(2)7-12-5-13(10-21)9-20(8-12)16-6-15(14-3-4-14)17-11-18-16/h6,11-14,21H,3-5,7-10H2,1-2H3/t12-,13+/m1/s1
• InChIKey: SQHMDSMANUVOML-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: [(3S,5R)-1-(6-cyclopropylpyrimidin-4-yl)-5-[(dimethylamino)methyl]piperidin-3-yl]methanol
• IUPAC传统名: [(3S,5R)-1-(6-cyclopropylpyrimidin-4-yl)-5-[(dimethylamino)methyl]piperidin-3-yl]methanol
• 别名: {(3S*,5R*)-1-(6-cyclopropyl-4-pyrimidinyl)-5-[(dimethylamino)methyl]-3-piperidinyl}methanol

理论计算性质

JChem

• Acid pKa: 15.43014
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.561632
• LogD (pH = 7.4): -1.0345874
• Log P: 1.1622177
• 摩尔折射率: 85.9269 cm^3
• 极化性: 32.381176 Å^3
• 极化表面积: 52.49 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: 1
• Log P: 0.42
• LOG S: -0.67
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 5