(3R,4S)-1-(3,4-dihydro-2H-1-benzopyran-6-carbonyl)-3,4-dimethylpiperidin-4-ol

• ChemBase编号: 824027
• 分子式: C17H23NO3
• 平均质量: 289.36942
• 单一同位素质量: 289.1677936
• SMILES: N1(C(=O)c2cc3c(OCCC3)cc2)C[C@H]([C@](CC1)(O)C)C
• Canonical SMILES: C[C@@H]1CN(CC[C@]1(C)O)C(=O)c1ccc2c(c1)CCCO2
• InChI: InChI=1S/C17H23NO3/c1-12-11-18(8-7-17(12,2)20)16(19)14-5-6-15-13(10-14)4-3-9-21-15/h5-6,10,12,20H,3-4,7-9,11H2,1-2H3/t12-,17+/m1/s1
• InChIKey: NNATYTGVQXRMOF-PXAZEXFGSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4S)-1-(3,4-dihydro-2H-1-benzopyran-6-carbonyl)-3,4-dimethylpiperidin-4-ol
• IUPAC传统名: (3R,4S)-1-(3,4-dihydro-2H-1-benzopyran-6-carbonyl)-3,4-dimethylpiperidin-4-ol
• 别名: (3R*,4S*)-1-(3,4-dihydro-2H-chromen-6-ylcarbonyl)-3,4-dimethyl-4-piperidinol

理论计算性质

JChem

• Acid pKa: 14.716353
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6759837
• LogD (pH = 7.4): 1.6759839
• Log P: 1.675984
• 摩尔折射率: 82.0825 cm^3
• 极化性: 31.33951 Å^3
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.27
• LOG S: -3.25
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 1