1-cyclopentyl-N-[(1S,2R)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]piperidine-4-carboxamide

• ChemBase编号: 399681
• 分子式: C20H30N2O3
• 平均质量: 346.4638
• 单一同位素质量: 346.22564283
• SMILES: C(=O)(N[C@@H]([C@H](c1ccc(cc1)O)O)C)C1CCN(CC1)C1CCCC1
• Canonical SMILES: C[C@H]([C@H](c1ccc(cc1)O)O)NC(=O)C1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C20H30N2O3/c1-14(19(24)15-6-8-18(23)9-7-15)21-20(25)16-10-12-22(13-11-16)17-4-2-3-5-17/h6-9,14,16-17,19,23-24H,2-5,10-13H2,1H3,(H,21,25)/t14-,19-/m1/s1
• InChIKey: YZBWQMHTXNZIIN-AUUYWEPGSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-N-[(1S,2R)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]piperidine-4-carboxamide
• IUPAC传统名: 1-cyclopentyl-N-[(1S,2R)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]piperidine-4-carboxamide
• 别名: 1-cyclopentyl-N-[(1R*,2S*)-2-hydroxy-2-(4-hydroxyphenyl)-1-methylethyl]piperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 9.335763
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.2039839
• LogD (pH = 7.4): -0.1907767
• Log P: 1.3926114
• 摩尔折射率: 98.4769 cm^3
• 极化性: 38.60479 Å^3
• 极化表面积: 72.8 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: 4
• 质子供体: 3
• Log P: 1.9
• LOG S: -2.77
• 极化表面积: 72.8 Å^2
• 可自由旋转的化学键: 5