(3S,4R)-4-methyl-1-[1-(4-methylbenzoyl)piperidine-4-carbonyl]piperidine-3,4-diol

• ChemBase编号: 712311
• 分子式: C20H28N2O4
• 平均质量: 360.44732
• 单一同位素质量: 360.20490739
• SMILES: N1(C(=O)C2CCN(C(=O)c3ccc(cc3)C)CC2)C[C@@H]([C@@](CC1)(O)C)O
• Canonical SMILES: Cc1ccc(cc1)C(=O)N1CCC(CC1)C(=O)N1CC[C@@]([C@H](C1)O)(C)O
• InChI: InChI=1S/C20H28N2O4/c1-14-3-5-15(6-4-14)18(24)21-10-7-16(8-11-21)19(25)22-12-9-20(2,26)17(23)13-22/h3-6,16-17,23,26H,7-13H2,1-2H3/t17-,20+/m0/s1
• InChIKey: HHLKCPYJCWSMRU-FXAWDEMLSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-4-methyl-1-[1-(4-methylbenzoyl)piperidine-4-carbonyl]piperidine-3,4-diol
• IUPAC传统名: (3S,4R)-4-methyl-1-[1-(4-methylbenzoyl)piperidine-4-carbonyl]piperidine-3,4-diol
• 别名: (3S*,4R*)-4-methyl-1-{[1-(4-methylbenzoyl)piperidin-4-yl]carbonyl}piperidine-3,4-diol

理论计算性质

JChem

• Acid pKa: 13.466519
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.4065205
• LogD (pH = 7.4): 0.406521
• Log P: 0.40652138
• 摩尔折射率: 99.4281 cm^3
• 极化性: 38.038765 Å^3
• 极化表面积: 81.08 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.21
• LOG S: -3.32
• 极化表面积: 81.08 Å^2
• 可自由旋转的化学键: 2