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

• ChemBase编号: 548672
• 分子式: C20H30N2O3
• 平均质量: 346.4638
• 单一同位素质量: 346.22564283
• SMILES: N1(C2CCN(C(=O)Cc3ccc(cc3)CO)CC2)C[C@H](O[C@H](C1)C)C
• Canonical SMILES: OCc1ccc(cc1)CC(=O)N1CCC(CC1)N1C[C@H](C)O[C@@H](C1)C
• InChI: InChI=1S/C20H30N2O3/c1-15-12-22(13-16(2)25-15)19-7-9-21(10-8-19)20(24)11-17-3-5-18(14-23)6-4-17/h3-6,15-16,19,23H,7-14H2,1-2H3/t15-,16+
• InChIKey: SOSXQLFXBXWKTN-IYBDPMFKSA-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-[4-(hydroxymethyl)phenyl]ethan-1-one
• IUPAC传统名: 1-{4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]piperidin-1-yl}-2-[4-(hydroxymethyl)phenyl]ethanone
• 别名: [4-(2-{4-[(2R*,6S*)-2,6-dimethyl-4-morpholinyl]-1-piperidinyl}-2-oxoethyl)phenyl]methanol

理论计算性质

JChem

• Acid pKa: 15.00748
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.3598329
• LogD (pH = 7.4): 0.40630275
• Log P: 1.1255096
• 摩尔折射率: 99.1603 cm^3
• 极化性: 38.690117 Å^3
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.18
• LOG S: -2.73
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 4