2-(9H-carbazol-3-yl)-N-[(3R,4R)-3-hydroxypiperidin-4-yl]acetamide

• ChemBase编号: 755826
• 分子式: C19H21N3O2
• 平均质量: 323.38894
• 单一同位素质量: 323.16337693
• SMILES: [nH]1c2c(c3c1cccc3)cc(CC(=O)N[C@H]1[C@H](O)CNCC1)cc2
• Canonical SMILES: O=C(Cc1ccc2c(c1)c1ccccc1[nH]2)N[C@@H]1CCNC[C@H]1O
• InChI: InChI=1S/C19H21N3O2/c23-18-11-20-8-7-17(18)22-19(24)10-12-5-6-16-14(9-12)13-3-1-2-4-15(13)21-16/h1-6,9,17-18,20-21,23H,7-8,10-11H2,(H,22,24)/t17-,18-/m1/s1
• InChIKey: ZATJWQMFRNBZOA-QZTJIDSGSA-N

名称和登记号

名称

• IUPAC标准名: 2-(9H-carbazol-3-yl)-N-[(3R,4R)-3-hydroxypiperidin-4-yl]acetamide
• IUPAC传统名: 2-(9H-carbazol-3-yl)-N-[(3R,4R)-3-hydroxypiperidin-4-yl]acetamide
• 别名: 2-(9H-carbazol-3-yl)-N-[(3R*,4R*)-3-hydroxypiperidin-4-yl]acetamide

理论计算性质

JChem

• Acid pKa: 14.138403
• 质子受体: 3
• 质子供体: 4
• LogD (pH = 5.5): -2.0584228
• LogD (pH = 7.4): -0.888974
• Log P: 1.0988309
• 摩尔折射率: 92.7522 cm^3
• 极化性: 38.59867 Å^3
• 极化表面积: 77.15 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 4
• Log P: 1.15
• LOG S: -3.65
• 极化表面积: 77.15 Å^2
• 可自由旋转的化学键: 3