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

• ChemBase编号: 655642
• 分子式: C19H27ClN2O3
• 平均质量: 366.88228
• 单一同位素质量: 366.17102041
• SMILES: N1(C2CCN(C(=O)Cc3cc(c(cc3)O)Cl)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)Cc1ccc(c(c1)Cl)O
• InChI: InChI=1S/C19H27ClN2O3/c1-13-11-22(12-14(2)25-13)16-5-7-21(8-6-16)19(24)10-15-3-4-18(23)17(20)9-15/h3-4,9,13-14,16,23H,5-8,10-12H2,1-2H3/t13-,14+
• InChIKey: CZEPFPLXGNDQJH-OKILXGFUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.676987
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.27294037
• LogD (pH = 7.4): 1.3861523
• Log P: 1.5686622
• 摩尔折射率: 99.1301 cm^3
• 极化性: 38.740635 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: 2.19
• LOG S: -3.17
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 3