1-[(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]-2-(4-phenylpiperidin-1-yl)ethan-1-one

• ChemBase编号: 331739
• 分子式: C19H28N2O3
• 平均质量: 332.43722
• 单一同位素质量: 332.20999277
• SMILES: N1(C(=O)CN2CCC(CC2)c2ccccc2)C[C@@H]([C@@](CC1)(O)C)O
• Canonical SMILES: O=C(N1CC[C@@]([C@H](C1)O)(C)O)CN1CCC(CC1)c1ccccc1
• InChI: InChI=1S/C19H28N2O3/c1-19(24)9-12-21(13-17(19)22)18(23)14-20-10-7-16(8-11-20)15-5-3-2-4-6-15/h2-6,16-17,22,24H,7-14H2,1H3/t17-,19+/m0/s1
• InChIKey: CPSJNQSHVRJYRM-PKOBYXMFSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]-2-(4-phenylpiperidin-1-yl)ethan-1-one
• IUPAC传统名: 1-[(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]-2-(4-phenylpiperidin-1-yl)ethanone
• 别名: (3S*,4R*)-4-methyl-1-[(4-phenylpiperidin-1-yl)acetyl]piperidine-3,4-diol

理论计算性质

JChem

• Acid pKa: 13.466483
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.7377816
• LogD (pH = 7.4): -0.019868463
• Log P: 0.48809308
• 摩尔折射率: 93.9335 cm^3
• 极化性: 36.70825 Å^3
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.37
• LOG S: -2.79
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 3