(3S,4R)-3-ethyl-4-methyl-1-(2,3,4,9-tetrahydro-1H-carbazole-6-carbonyl)piperidin-4-ol

• ChemBase编号: 732290
• 分子式: C21H28N2O2
• 平均质量: 340.45922
• 单一同位素质量: 340.21507815
• SMILES: N1(C(=O)c2cc3c4c([nH]c3cc2)CCCC4)C[C@@H]([C@@](CC1)(O)C)CC
• Canonical SMILES: CC[C@H]1CN(CC[C@@]1(C)O)C(=O)c1ccc2c(c1)c1CCCCc1[nH]2
• InChI: InChI=1S/C21H28N2O2/c1-3-15-13-23(11-10-21(15,2)25)20(24)14-8-9-19-17(12-14)16-6-4-5-7-18(16)22-19/h8-9,12,15,22,25H,3-7,10-11,13H2,1-2H3/t15-,21+/m0/s1
• InChIKey: HUHSQQUWYXPELE-YCRPNKLZSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-3-ethyl-4-methyl-1-(2,3,4,9-tetrahydro-1H-carbazole-6-carbonyl)piperidin-4-ol
• IUPAC传统名: (3S,4R)-3-ethyl-4-methyl-1-(6,7,8,9-tetrahydro-5H-carbazole-3-carbonyl)piperidin-4-ol
• 别名: (3S*,4R*)-3-ethyl-4-methyl-1-(2,3,4,9-tetrahydro-1H-carbazol-6-ylcarbonyl)piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.704791
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.1088765
• LogD (pH = 7.4): 3.1088765
• Log P: 3.1088767
• 摩尔折射率: 100.9099 cm^3
• 极化性: 39.476093 Å^3
• 极化表面积: 56.33 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 3.16
• LOG S: -4.38
• 极化表面积: 56.33 Å^2
• 可自由旋转的化学键: 2