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

• ChemBase编号: 567497
• 分子式: C18H28N2O3
• 平均质量: 320.42652
• 单一同位素质量: 320.20999277
• SMILES: N1(C(=O)Cc2cc(O)ccc2)C[C@H]([C@H](CC1)N(C)C)CCCO
• Canonical SMILES: OCCC[C@@H]1CN(CC[C@@H]1N(C)C)C(=O)Cc1cccc(c1)O
• InChI: InChI=1S/C18H28N2O3/c1-19(2)17-8-9-20(13-15(17)6-4-10-21)18(23)12-14-5-3-7-16(22)11-14/h3,5,7,11,15,17,21-22H,4,6,8-10,12-13H2,1-2H3/t15-,17+/m1/s1
• InChIKey: HKUGNRSZTBYODG-WBVHZDCISA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4S)-4-(dimethylamino)-3-(3-hydroxypropyl)piperidin-1-yl]-2-(3-hydroxyphenyl)ethan-1-one
• IUPAC传统名: 1-[(3R,4S)-4-(dimethylamino)-3-(3-hydroxypropyl)piperidin-1-yl]-2-(3-hydroxyphenyl)ethanone
• 别名: 3-{2-[(3R*,4S*)-4-(dimethylamino)-3-(3-hydroxypropyl)piperidin-1-yl]-2-oxoethyl}phenol

理论计算性质

JChem

• Acid pKa: 9.3179035
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.5419164
• LogD (pH = 7.4): -1.5457866
• Log P: 0.025531236
• 摩尔折射率: 91.9603 cm^3
• 极化性: 35.65368 Å^3
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.59
• LOG S: -1.46
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 6