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

• ChemBase编号: 433361
• 分子式: C23H38N2O2
• 平均质量: 374.56002
• 单一同位素质量: 374.29332847
• SMILES: [C@H]1([C@@H](CN(CC1)Cc1ccc(CC(C)C)cc1)CCCO)N1CCOCC1
• Canonical SMILES: OCCC[C@@H]1CN(CC[C@@H]1N1CCOCC1)Cc1ccc(cc1)CC(C)C
• InChI: InChI=1S/C23H38N2O2/c1-19(2)16-20-5-7-21(8-6-20)17-24-10-9-23(22(18-24)4-3-13-26)25-11-14-27-15-12-25/h5-8,19,22-23,26H,3-4,9-18H2,1-2H3/t22-,23+/m1/s1
• InChIKey: FOIBVTWAECJBRN-PKTZIBPZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.78565
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0223125
• LogD (pH = 7.4): 1.2048622
• Log P: 3.3443084
• 摩尔折射率: 113.4652 cm^3
• 极化性: 44.481106 Å^3
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.11
• LOG S: -3.58
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 8