(3S,4R)-3-ethyl-1-[(6-methoxy-2H-chromen-3-yl)methyl]-4-methylpiperidin-4-ol

• ChemBase编号: 637766
• 分子式: C19H27NO3
• 平均质量: 317.42258
• 单一同位素质量: 317.19909373
• SMILES: C1(=Cc2c(OC1)ccc(c2)OC)CN1C[C@@H]([C@@](CC1)(O)C)CC
• Canonical SMILES: CC[C@H]1CN(CC[C@@]1(C)O)CC1=Cc2c(OC1)ccc(c2)OC
• InChI: InChI=1S/C19H27NO3/c1-4-16-12-20(8-7-19(16,2)21)11-14-9-15-10-17(22-3)5-6-18(15)23-13-14/h5-6,9-10,16,21H,4,7-8,11-13H2,1-3H3/t16-,19+/m0/s1
• InChIKey: GZYDPRHUJNKKDG-QFBILLFUSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-3-ethyl-1-[(6-methoxy-2H-chromen-3-yl)methyl]-4-methylpiperidin-4-ol
• IUPAC传统名: (3S,4R)-3-ethyl-1-[(6-methoxy-2H-chromen-3-yl)methyl]-4-methylpiperidin-4-ol
• 别名: (3S*,4R*)-3-ethyl-1-[(6-methoxy-2H-chromen-3-yl)methyl]-4-methylpiperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.709769
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.72222835
• LogD (pH = 7.4): 1.0144717
• Log P: 2.2129114
• 摩尔折射率: 93.021 cm^3
• 极化性: 36.14121 Å^3
• 极化表面积: 41.93 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: 3.48
• LOG S: -3.48
• 极化表面积: 41.93 Å^2
• 可自由旋转的化学键: 4