1-{4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]piperidin-1-yl}-2-(3-hydroxyphenyl)ethan-1-one

• ChemBase编号: 772410
• 分子式: C19H28N2O3
• 平均质量: 332.43722
• 单一同位素质量: 332.20999277
• SMILES: N1(C2CCN(C(=O)Cc3cc(O)ccc3)CC2)C[C@H](O[C@H](C1)C)C
• Canonical SMILES: C[C@@H]1O[C@H](C)CN(C1)C1CCN(CC1)C(=O)Cc1cccc(c1)O
• InChI: InChI=1S/C19H28N2O3/c1-14-12-21(13-15(2)24-14)17-6-8-20(9-7-17)19(23)11-16-4-3-5-18(22)10-16/h3-5,10,14-15,17,22H,6-9,11-13H2,1-2H3/t14-,15+
• InChIKey: RZTSLMAJVZUECS-GASCZTMLSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]piperidin-1-yl}-2-(3-hydroxyphenyl)ethan-1-one
• IUPAC传统名: 1-{4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]piperidin-1-yl}-2-(3-hydroxyphenyl)ethanone
• 别名: 3-(2-{4-[(2R*,6S*)-2,6-dimethyl-4-morpholinyl]-1-piperidinyl}-2-oxoethyl)phenol

理论计算性质

JChem

• Acid pKa: 9.454632
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.89553607
• LogD (pH = 7.4): 0.86677116
• Log P: 1.4118108
• 摩尔折射率: 94.3253 cm^3
• 极化性: 36.83968 Å^3
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.63
• LOG S: -2.44
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 3