1-[(3R,4S)-4-hydroxy-3,4-dimethylpiperidin-1-yl]-3-(morpholin-4-yl)propan-1-one

• ChemBase编号: 592356
• 分子式: C14H26N2O3
• 平均质量: 270.36784
• 单一同位素质量: 270.1943427
• SMILES: N1(C(=O)CCN2CCOCC2)C[C@H]([C@](CC1)(O)C)C
• Canonical SMILES: O=C(N1CC[C@]([C@@H](C1)C)(C)O)CCN1CCOCC1
• InChI: InChI=1S/C14H26N2O3/c1-12-11-16(6-4-14(12,2)18)13(17)3-5-15-7-9-19-10-8-15/h12,18H,3-11H2,1-2H3/t12-,14+/m1/s1
• InChIKey: YGIVUPLWXHPEGI-OCCSQVGLSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4S)-4-hydroxy-3,4-dimethylpiperidin-1-yl]-3-(morpholin-4-yl)propan-1-one
• IUPAC传统名: 1-[(3R,4S)-4-hydroxy-3,4-dimethylpiperidin-1-yl]-3-(morpholin-4-yl)propan-1-one
• 别名: (3R*,4S*)-3,4-dimethyl-1-[3-(4-morpholinyl)propanoyl]-4-piperidinol

理论计算性质

JChem

• Acid pKa: 14.716387
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.2347927
• LogD (pH = 7.4): -0.7835997
• Log P: -0.5949656
• 摩尔折射率: 74.2411 cm^3
• 极化性: 29.121098 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: 0.0
• LOG S: -2.48
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 3