1-[(3R,4S)-3-(3-hydroxypropyl)-4-(morpholin-4-yl)piperidin-1-yl]-2-(3-methylphenoxy)ethan-1-one

• ChemBase编号: 716826
• 分子式: C21H32N2O4
• 平均质量: 376.48978
• 单一同位素质量: 376.23620751
• SMILES: N1(C(=O)COc2cc(ccc2)C)C[C@H]([C@@H](N2CCOCC2)CC1)CCCO
• Canonical SMILES: OCCC[C@@H]1CN(CC[C@@H]1N1CCOCC1)C(=O)COc1cccc(c1)C
• InChI: InChI=1S/C21H32N2O4/c1-17-4-2-6-19(14-17)27-16-21(25)23-8-7-20(18(15-23)5-3-11-24)22-9-12-26-13-10-22/h2,4,6,14,18,20,24H,3,5,7-13,15-16H2,1H3/t18-,20+/m1/s1
• InChIKey: YUAFTSQRJXILBE-QUCCMNQESA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4S)-3-(3-hydroxypropyl)-4-(morpholin-4-yl)piperidin-1-yl]-2-(3-methylphenoxy)ethan-1-one
• IUPAC传统名: 1-[(3R,4S)-3-(3-hydroxypropyl)-4-(morpholin-4-yl)piperidin-1-yl]-2-(3-methylphenoxy)ethanone
• 别名: 3-{(3R*,4S*)-1-[(3-methylphenoxy)acetyl]-4-morpholin-4-ylpiperidin-3-yl}propan-1-ol

理论计算性质

JChem

• Acid pKa: 16.371632
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.9790335
• LogD (pH = 7.4): 0.7218278
• Log P: 1.1874768
• 摩尔折射率: 105.3353 cm^3
• 极化性: 41.14607 Å^3
• 极化表面积: 62.24 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: 1
• Log P: 1.03
• LOG S: -2.83
• 极化表面积: 62.24 Å^2
• 可自由旋转的化学键: 7