3-[(3R,4S)-1-{[3-(4-methylphenyl)-1,2-oxazol-5-yl]methyl}-4-(morpholin-4-yl)piperidin-3-yl]propan-1-ol

• ChemBase编号: 522036
• 分子式: C23H33N3O3
• 平均质量: 399.52642
• 单一同位素质量: 399.25219193
• SMILES: n1c(cc(o1)CN1C[C@H]([C@@H](N2CCOCC2)CC1)CCCO)c1ccc(cc1)C
• Canonical SMILES: OCCC[C@@H]1CN(CC[C@@H]1N1CCOCC1)Cc1onc(c1)c1ccc(cc1)C
• InChI: InChI=1S/C23H33N3O3/c1-18-4-6-19(7-5-18)22-15-21(29-24-22)17-25-9-8-23(20(16-25)3-2-12-27)26-10-13-28-14-11-26/h4-7,15,20,23,27H,2-3,8-14,16-17H2,1H3/t20-,23+/m1/s1
• InChIKey: XZCUHHUXVKIHQC-OFNKIYASSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-1-{[3-(4-methylphenyl)-1,2-oxazol-5-yl]methyl}-4-(morpholin-4-yl)piperidin-3-yl]propan-1-ol
• IUPAC传统名: 3-[(3R,4S)-1-{[3-(4-methylphenyl)-1,2-oxazol-5-yl]methyl}-4-(morpholin-4-yl)piperidin-3-yl]propan-1-ol
• 别名: 3-((3R*,4S*)-1-{[3-(4-methylphenyl)isoxazol-5-yl]methyl}-4-morpholin-4-ylpiperidin-3-yl)propan-1-ol

理论计算性质

JChem

• Acid pKa: 16.78565
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.4673268
• LogD (pH = 7.4): 0.8679001
• Log P: 2.485774
• 摩尔折射率: 115.7983 cm^3
• 极化性: 45.87699 Å^3
• 极化表面积: 61.97 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: 6
• 质子供体: 1
• Log P: 1.17
• LOG S: -2.1
• 极化表面积: 61.97 Å^2
• 可自由旋转的化学键: 7