3-[(3R,4S)-4-(4-methylpiperazin-1-yl)-1-[(3-phenyl-1,2-oxazol-5-yl)methyl]piperidin-3-yl]propan-1-ol

• ChemBase编号: 720243
• 分子式: C23H34N4O2
• 平均质量: 398.54166
• 单一同位素质量: 398.26817635
• SMILES: n1c(cc(o1)CN1C[C@H]([C@@H](N2CCN(CC2)C)CC1)CCCO)c1ccccc1
• Canonical SMILES: OCCC[C@@H]1CN(CC[C@@H]1N1CCN(CC1)C)Cc1onc(c1)c1ccccc1
• InChI: InChI=1S/C23H34N4O2/c1-25-11-13-27(14-12-25)23-9-10-26(17-20(23)8-5-15-28)18-21-16-22(24-29-21)19-6-3-2-4-7-19/h2-4,6-7,16,20,23,28H,5,8-15,17-18H2,1H3/t20-,23+/m1/s1
• InChIKey: SOMKJGLNRDLXHR-OFNKIYASSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-4-(4-methylpiperazin-1-yl)-1-[(3-phenyl-1,2-oxazol-5-yl)methyl]piperidin-3-yl]propan-1-ol
• IUPAC传统名: 3-[(3R,4S)-4-(4-methylpiperazin-1-yl)-1-[(3-phenyl-1,2-oxazol-5-yl)methyl]piperidin-3-yl]propan-1-ol
• 别名: 3-{(3R*,4S*)-4-(4-methylpiperazin-1-yl)-1-[(3-phenylisoxazol-5-yl)methyl]piperidin-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): -3.412842
• LogD (pH = 7.4): -0.24259195
• Log P: 2.0379727
• 摩尔折射率: 117.7327 cm^3
• 极化性: 46.807556 Å^3
• 极化表面积: 55.98 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: 0.43
• LOG S: -1.47
• 极化表面积: 55.98 Å^2
• 可自由旋转的化学键: 7