[(3R,5R)-1-(2,6-dimethylpyrimidine-4-carbonyl)-5-(morpholin-4-ylmethyl)piperidin-3-yl]methanol

• ChemBase编号: 434769
• 分子式: C18H28N4O3
• 平均质量: 348.43992
• 单一同位素质量: 348.21614078
• SMILES: N1(C(=O)c2nc(nc(c2)C)C)C[C@@H](CN2CCOCC2)C[C@H](C1)CO
• Canonical SMILES: OC[C@@H]1C[C@H](CN2CCOCC2)CN(C1)C(=O)c1cc(C)nc(n1)C
• InChI: InChI=1S/C18H28N4O3/c1-13-7-17(20-14(2)19-13)18(24)22-10-15(8-16(11-22)12-23)9-21-3-5-25-6-4-21/h7,15-16,23H,3-6,8-12H2,1-2H3/t15-,16-/m1/s1
• InChIKey: ZHEKUVIYLMJSFQ-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,5R)-1-(2,6-dimethylpyrimidine-4-carbonyl)-5-(morpholin-4-ylmethyl)piperidin-3-yl]methanol
• IUPAC传统名: [(3R,5R)-1-(2,6-dimethylpyrimidine-4-carbonyl)-5-(morpholin-4-ylmethyl)piperidin-3-yl]methanol
• 别名: [(3R*,5R*)-1-[(2,6-dimethyl-4-pyrimidinyl)carbonyl]-5-(4-morpholinylmethyl)-3-piperidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.4300585
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.073405
• LogD (pH = 7.4): -0.58452284
• Log P: -0.37377623
• 摩尔折射率: 95.9843 cm^3
• 极化性: 36.579044 Å^3
• 极化表面积: 78.79 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: 6
• 质子供体: 1
• Log P: -1.28
• LOG S: -1.96
• 极化表面积: 78.79 Å^2
• 可自由旋转的化学键: 4