1-[(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]-3-(4-phenylphenyl)propan-1-one

• ChemBase编号: 388294
• 分子式: C21H25NO3
• 平均质量: 339.4281
• 单一同位素质量: 339.18344367
• SMILES: N1(C(=O)CCc2ccc(c3ccccc3)cc2)C[C@@H]([C@@](CC1)(O)C)O
• Canonical SMILES: O=C(N1CC[C@@]([C@H](C1)O)(C)O)CCc1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C21H25NO3/c1-21(25)13-14-22(15-19(21)23)20(24)12-9-16-7-10-18(11-8-16)17-5-3-2-4-6-17/h2-8,10-11,19,23,25H,9,12-15H2,1H3/t19-,21+/m0/s1
• InChIKey: KYPPCPCJTQXVRC-PZJWPPBQSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]-3-(4-phenylphenyl)propan-1-one
• IUPAC传统名: 1-[(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]-3-(4-phenylphenyl)propan-1-one
• 别名: (3S*,4R*)-1-(3-biphenyl-4-ylpropanoyl)-4-methylpiperidine-3,4-diol

理论计算性质

JChem

• Acid pKa: 13.46653
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.251539
• LogD (pH = 7.4): 2.2515388
• Log P: 2.2515392
• 摩尔折射率: 98.178 cm^3
• 极化性: 39.583637 Å^3
• 极化表面积: 60.77 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.02
• LOG S: -4.25
• 极化表面积: 60.77 Å^2
• 可自由旋转的化学键: 4