2-(9H-carbazol-3-yl)-1-[(3R,5R)-3-[(dimethylamino)methyl]-5-(hydroxymethyl)piperidin-1-yl]ethan-1-one

• ChemBase编号: 568978
• 分子式: C23H29N3O2
• 平均质量: 379.49526
• 单一同位素质量: 379.22597718
• SMILES: N1(C(=O)Cc2cc3c([nH]c4c3cccc4)cc2)C[C@H](C[C@H](C1)CO)CN(C)C
• Canonical SMILES: OC[C@@H]1C[C@H](CN(C)C)CN(C1)C(=O)Cc1ccc2c(c1)c1ccccc1[nH]2
• InChI: InChI=1S/C23H29N3O2/c1-25(2)12-17-9-18(15-27)14-26(13-17)23(28)11-16-7-8-22-20(10-16)19-5-3-4-6-21(19)24-22/h3-8,10,17-18,24,27H,9,11-15H2,1-2H3/t17-,18-/m1/s1
• InChIKey: RMENKOIIZDQHCN-QZTJIDSGSA-N

名称和登记号

名称

• IUPAC标准名: 2-(9H-carbazol-3-yl)-1-[(3R,5R)-3-[(dimethylamino)methyl]-5-(hydroxymethyl)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(9H-carbazol-3-yl)-1-[(3R,5R)-3-[(dimethylamino)methyl]-5-(hydroxymethyl)piperidin-1-yl]ethanone
• 别名: {(3R*,5R*)-1-(9H-carbazol-3-ylacetyl)-5-[(dimethylamino)methyl]piperidin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 14.825888
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.5162545
• LogD (pH = 7.4): -0.2280338
• Log P: 1.867858
• 摩尔折射率: 112.8672 cm^3
• 极化性: 45.9856 Å^3
• 极化表面积: 59.57 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: 3
• 质子供体: 2
• Log P: 2.29
• LOG S: -5.12
• 极化表面积: 59.57 Å^2
• 可自由旋转的化学键: 5