3-[(3R,4S)-1-(4,6-dimethoxypyrimidin-2-yl)-4-(morpholin-4-yl)piperidin-3-yl]propan-1-ol

• ChemBase编号: 764700
• 分子式: C18H30N4O4
• 平均质量: 366.4552
• 单一同位素质量: 366.22670546
• SMILES: c1(nc(cc(n1)OC)OC)N1C[C@H]([C@@H](N2CCOCC2)CC1)CCCO
• Canonical SMILES: OCCC[C@@H]1CN(CC[C@@H]1N1CCOCC1)c1nc(OC)cc(n1)OC
• InChI: InChI=1S/C18H30N4O4/c1-24-16-12-17(25-2)20-18(19-16)22-6-5-15(14(13-22)4-3-9-23)21-7-10-26-11-8-21/h12,14-15,23H,3-11,13H2,1-2H3/t14-,15+/m1/s1
• InChIKey: QAPLJEVBKPDLBN-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-1-(4,6-dimethoxypyrimidin-2-yl)-4-(morpholin-4-yl)piperidin-3-yl]propan-1-ol
• IUPAC传统名: 3-[(3R,4S)-1-(4,6-dimethoxypyrimidin-2-yl)-4-(morpholin-4-yl)piperidin-3-yl]propan-1-ol
• 别名: 3-[(3R*,4S*)-1-(4,6-dimethoxypyrimidin-2-yl)-4-morpholin-4-ylpiperidin-3-yl]propan-1-ol

理论计算性质

JChem

• Acid pKa: 16.78565
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): -0.63236606
• LogD (pH = 7.4): 1.051326
• Log P: 1.4502258
• 摩尔折射率: 100.723 cm^3
• 极化性: 38.24296 Å^3
• 极化表面积: 80.18 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: 7
• 质子供体: 1
• Log P: 2.09
• LOG S: -2.65
• 极化表面积: 80.18 Å^2
• 可自由旋转的化学键: 7