3-(4-hydroxyphenyl)-1-[(3R,4S)-3-(3-hydroxypropyl)-4-(morpholin-4-yl)piperidin-1-yl]propan-1-one

• ChemBase编号: 670329
• 分子式: C21H32N2O4
• 平均质量: 376.48978
• 单一同位素质量: 376.23620751
• SMILES: N1(C(=O)CCc2ccc(cc2)O)C[C@H]([C@@H](N2CCOCC2)CC1)CCCO
• Canonical SMILES: OCCC[C@@H]1CN(CC[C@@H]1N1CCOCC1)C(=O)CCc1ccc(cc1)O
• InChI: InChI=1S/C21H32N2O4/c24-13-1-2-18-16-23(10-9-20(18)22-11-14-27-15-12-22)21(26)8-5-17-3-6-19(25)7-4-17/h3-4,6-7,18,20,24-25H,1-2,5,8-16H2/t18-,20+/m1/s1
• InChIKey: ZBBZCQCTZIAQMB-QUCCMNQESA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-hydroxyphenyl)-1-[(3R,4S)-3-(3-hydroxypropyl)-4-(morpholin-4-yl)piperidin-1-yl]propan-1-one
• IUPAC传统名: 3-(4-hydroxyphenyl)-1-[(3R,4S)-3-(3-hydroxypropyl)-4-(morpholin-4-yl)piperidin-1-yl]propan-1-one
• 别名: 4-{3-[(3R*,4S*)-3-(3-hydroxypropyl)-4-morpholin-4-ylpiperidin-1-yl]-3-oxopropyl}phenol

理论计算性质

JChem

• Acid pKa: 9.511771
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.0338311
• LogD (pH = 7.4): 0.66370904
• Log P: 0.9949606
• 摩尔折射率: 105.6358 cm^3
• 极化性: 41.149166 Å^3
• 极化表面积: 73.24 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: 5
• 质子供体: 2
• Log P: 0.71
• LOG S: -1.97
• 极化表面积: 73.24 Å^2
• 可自由旋转的化学键: 7