1-cyclobutanecarbonyl-N-[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]piperidine-4-carboxamide

• ChemBase编号: 701688
• 分子式: C20H28N2O3
• 平均质量: 344.44792
• 单一同位素质量: 344.20999277
• SMILES: N1(C(=O)C2CCC2)CCC(C(=O)N[C@H]([C@@H](c2ccccc2)O)C)CC1
• Canonical SMILES: C[C@@H]([C@@H](c1ccccc1)O)NC(=O)C1CCN(CC1)C(=O)C1CCC1
• InChI: InChI=1S/C20H28N2O3/c1-14(18(23)15-6-3-2-4-7-15)21-19(24)16-10-12-22(13-11-16)20(25)17-8-5-9-17/h2-4,6-7,14,16-18,23H,5,8-13H2,1H3,(H,21,24)/t14-,18-/m0/s1
• InChIKey: IABXXNQPRVMPKW-KSSFIOAISA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclobutanecarbonyl-N-[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]piperidine-4-carboxamide
• IUPAC传统名: 1-cyclobutanecarbonyl-N-[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]piperidine-4-carboxamide
• 别名: 1-(cyclobutylcarbonyl)-N-[(1S,2R)-2-hydroxy-1-methyl-2-phenylethyl]-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.863671
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.6419854
• LogD (pH = 7.4): 1.6419858
• Log P: 1.641986
• 摩尔折射率: 96.3542 cm^3
• 极化性: 37.686523 Å^3
• 极化表面积: 69.64 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: 1.48
• LOG S: -2.98
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 5