1-[(3S,4S)-3,4-dihydroxy-4-methylpiperidin-1-yl]-3,3-diphenylpropan-1-one

• ChemBase编号: 393177
• 分子式: C21H25NO3
• 平均质量: 339.4281
• 单一同位素质量: 339.18344367
• SMILES: N1(C(=O)CC(c2ccccc2)c2ccccc2)C[C@@H]([C@](CC1)(O)C)O
• Canonical SMILES: O=C(N1CC[C@]([C@H](C1)O)(C)O)CC(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C21H25NO3/c1-21(25)12-13-22(15-19(21)23)20(24)14-18(16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-11,18-19,23,25H,12-15H2,1H3/t19-,21-/m0/s1
• InChIKey: NWUIREHSZUGLHN-FPOVZHCZSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3S,4S)-3,4-dihydroxy-4-methylpiperidin-1-yl]-3,3-diphenylpropan-1-one
• IUPAC传统名: 1-[(3S,4S)-3,4-dihydroxy-4-methylpiperidin-1-yl]-3,3-diphenylpropan-1-one
• 别名: (3S*,4S*)-1-(3,3-diphenylpropanoyl)-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): 2.0251367
• LogD (pH = 7.4): 2.0251365
• Log P: 2.025137
• 摩尔折射率: 97.6854 cm^3
• 极化性: 38.213047 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: 2.91
• LOG S: -4.16
• 极化表面积: 60.77 Å^2
• 可自由旋转的化学键: 4