(3R,4S)-3,4-dimethyl-1-[6-(morpholin-4-yl)pyrimidin-4-yl]piperidin-4-ol

• ChemBase编号: 675272
• 分子式: C15H24N4O2
• 平均质量: 292.37666
• 单一同位素质量: 292.18992603
• SMILES: N1(c2cc(N3CCOCC3)ncn2)C[C@H]([C@](CC1)(O)C)C
• Canonical SMILES: C[C@@H]1CN(CC[C@]1(C)O)c1ncnc(c1)N1CCOCC1
• InChI: InChI=1S/C15H24N4O2/c1-12-10-19(4-3-15(12,2)20)14-9-13(16-11-17-14)18-5-7-21-8-6-18/h9,11-12,20H,3-8,10H2,1-2H3/t12-,15+/m1/s1
• InChIKey: AALVMEVWDYUGJQ-DOMZBBRYSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4S)-3,4-dimethyl-1-[6-(morpholin-4-yl)pyrimidin-4-yl]piperidin-4-ol
• IUPAC传统名: (3R,4S)-3,4-dimethyl-1-[6-(morpholin-4-yl)pyrimidin-4-yl]piperidin-4-ol
• 别名: (3R*,4S*)-3,4-dimethyl-1-[6-(4-morpholinyl)-4-pyrimidinyl]-4-piperidinol

理论计算性质

JChem

• Acid pKa: 14.716513
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.025982868
• LogD (pH = 7.4): 1.2047342
• Log P: 1.3141977
• 摩尔折射率: 84.0599 cm^3
• 极化性: 30.941322 Å^3
• 极化表面积: 61.72 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.78
• LOG S: -2.0
• 极化表面积: 61.72 Å^2
• 可自由旋转的化学键: 2