2-(4-{[(3R,4S)-4-hydroxy-3,4-dimethylpiperidin-1-yl]methyl}phenoxy)-1-(pyrrolidin-1-yl)ethan-1-one

• ChemBase编号: 839962
• 分子式: C20H30N2O3
• 平均质量: 346.4638
• 单一同位素质量: 346.22564283
• SMILES: N1(C[C@H]([C@](CC1)(O)C)C)Cc1ccc(OCC(=O)N2CCCC2)cc1
• Canonical SMILES: O=C(N1CCCC1)COc1ccc(cc1)CN1CC[C@]([C@@H](C1)C)(C)O
• InChI: InChI=1S/C20H30N2O3/c1-16-13-21(12-9-20(16,2)24)14-17-5-7-18(8-6-17)25-15-19(23)22-10-3-4-11-22/h5-8,16,24H,3-4,9-15H2,1-2H3/t16-,20+/m1/s1
• InChIKey: LVAQWFJMFNSFIB-UZLBHIALSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[(3R,4S)-4-hydroxy-3,4-dimethylpiperidin-1-yl]methyl}phenoxy)-1-(pyrrolidin-1-yl)ethan-1-one
• IUPAC传统名: 2-(4-{[(3R,4S)-4-hydroxy-3,4-dimethylpiperidin-1-yl]methyl}phenoxy)-1-(pyrrolidin-1-yl)ethanone
• 别名: (3R*,4S*)-3,4-dimethyl-1-{4-[2-oxo-2-(1-pyrrolidinyl)ethoxy]benzyl}-4-piperidinol

理论计算性质

JChem

• Acid pKa: 14.712201
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.7382245
• LogD (pH = 7.4): -0.068554096
• Log P: 1.3591214
• 摩尔折射率: 99.084 cm^3
• 极化性: 38.678246 Å^3
• 极化表面积: 53.01 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: 4
• 质子供体: 1
• Log P: 1.24
• LOG S: -2.79
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 5