1-[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-3-[3-(piperidine-1-carbonyl)phenyl]urea

• ChemBase编号: 665303
• 分子式: C22H27N3O3
• 平均质量: 381.46808
• 单一同位素质量: 381.20524174
• SMILES: C(=O)(N1CCCCC1)c1cc(NC(=O)N[C@H]([C@@H](c2ccccc2)O)C)ccc1
• Canonical SMILES: O=C(Nc1cccc(c1)C(=O)N1CCCCC1)N[C@H]([C@@H](c1ccccc1)O)C
• InChI: InChI=1S/C22H27N3O3/c1-16(20(26)17-9-4-2-5-10-17)23-22(28)24-19-12-8-11-18(15-19)21(27)25-13-6-3-7-14-25/h2,4-5,8-12,15-16,20,26H,3,6-7,13-14H2,1H3,(H2,23,24,28)/t16-,20-/m0/s1
• InChIKey: BMPDLFGMFIPQOS-JXFKEZNVSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-3-[3-(piperidine-1-carbonyl)phenyl]urea
• IUPAC传统名: 1-[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-3-[3-(piperidine-1-carbonyl)phenyl]urea
• 别名: N-[(1S,2R)-2-hydroxy-1-methyl-2-phenylethyl]-N'-[3-(piperidin-1-ylcarbonyl)phenyl]urea

理论计算性质

JChem

• Acid pKa: 13.098144
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.7601583
• LogD (pH = 7.4): 2.7601576
• Log P: 2.7601585
• 摩尔折射率: 110.5021 cm^3
• 极化性: 41.545723 Å^3
• 极化表面积: 81.67 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: 3
• Log P: 2.39
• LOG S: -4.02
• 极化表面积: 81.67 Å^2
• 可自由旋转的化学键: 5