1-[(3R,4R)-4-ethyl-3,4-dihydroxypiperidin-1-yl]-3-(3-methoxyphenyl)propan-1-one

• ChemBase编号: 846730
• 分子式: C17H25NO4
• 平均质量: 307.3847
• 单一同位素质量: 307.17835829
• SMILES: N1(C(=O)CCc2cc(OC)ccc2)C[C@H]([C@@](CC1)(O)CC)O
• Canonical SMILES: CC[C@@]1(O)CCN(C[C@H]1O)C(=O)CCc1cccc(c1)OC
• InChI: InChI=1S/C17H25NO4/c1-3-17(21)9-10-18(12-15(17)19)16(20)8-7-13-5-4-6-14(11-13)22-2/h4-6,11,15,19,21H,3,7-10,12H2,1-2H3/t15-,17-/m1/s1
• InChIKey: CBXLSZXAPQYODM-NVXWUHKLSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4R)-4-ethyl-3,4-dihydroxypiperidin-1-yl]-3-(3-methoxyphenyl)propan-1-one
• IUPAC传统名: 1-[(3R,4R)-4-ethyl-3,4-dihydroxypiperidin-1-yl]-3-(3-methoxyphenyl)propan-1-one
• 别名: (3R*,4R*)-4-ethyl-1-[3-(3-methoxyphenyl)propanoyl]piperidine-3,4-diol

理论计算性质

JChem

• Acid pKa: 13.381911
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.96916485
• LogD (pH = 7.4): 0.96916455
• Log P: 0.96916497
• 摩尔折射率: 84.029 cm^3
• 极化性: 32.9899 Å^3
• 极化表面积: 70.0 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.71
• LOG S: -2.9
• 极化表面积: 70.0 Å^2
• 可自由旋转的化学键: 5