N-{[(3S,4S)-3-hydroxypiperidin-4-yl]methyl}-9H-fluorene-9-carboxamide

• ChemBase编号: 459819
• 分子式: C20H22N2O2
• 平均质量: 322.40088
• 单一同位素质量: 322.16812795
• SMILES: c12C(c3c(c1cccc2)cccc3)C(=O)NC[C@H]1[C@H](O)CNCC1
• Canonical SMILES: O=C(C1c2ccccc2c2c1cccc2)NC[C@@H]1CCNC[C@H]1O
• InChI: InChI=1S/C20H22N2O2/c23-18-12-21-10-9-13(18)11-22-20(24)19-16-7-3-1-5-14(16)15-6-2-4-8-17(15)19/h1-8,13,18-19,21,23H,9-12H2,(H,22,24)/t13-,18+/m0/s1
• InChIKey: WMPBTWLMIQDTFJ-SCLBCKFNSA-N

名称和登记号

名称

• IUPAC标准名: N-{[(3S,4S)-3-hydroxypiperidin-4-yl]methyl}-9H-fluorene-9-carboxamide
• IUPAC传统名: N-{[(3S,4S)-3-hydroxypiperidin-4-yl]methyl}-9H-fluorene-9-carboxamide
• 别名: N-{[(3S*,4S*)-3-hydroxypiperidin-4-yl]methyl}-9H-fluorene-9-carboxamide

理论计算性质

JChem

• Acid pKa: 14.352361
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -1.7108151
• LogD (pH = 7.4): -0.554748
• Log P: 1.4495094
• 摩尔折射率: 94.0693 cm^3
• 极化性: 37.929005 Å^3
• 极化表面积: 61.36 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: 3
• Log P: 1.42
• LOG S: -3.87
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 3