2-(4-{[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methyl}phenoxy)-1-(4-methylpiperidin-1-yl)ethan-1-one

• ChemBase编号: 382187
• 分子式: C21H32N2O3
• 平均质量: 360.49038
• 单一同位素质量: 360.24129289
• SMILES: N1(C(=O)COc2ccc(CN3[C@H](COC)CCC3)cc2)CCC(CC1)C
• Canonical SMILES: COC[C@@H]1CCCN1Cc1ccc(cc1)OCC(=O)N1CCC(CC1)C
• InChI: InChI=1S/C21H32N2O3/c1-17-9-12-22(13-10-17)21(24)16-26-20-7-5-18(6-8-20)14-23-11-3-4-19(23)15-25-2/h5-8,17,19H,3-4,9-16H2,1-2H3/t19-/m0/s1
• InChIKey: IQWHFBMUCHWQMC-IBGZPJMESA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methyl}phenoxy)-1-(4-methylpiperidin-1-yl)ethan-1-one
• IUPAC传统名: 2-(4-{[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methyl}phenoxy)-1-(4-methylpiperidin-1-yl)ethanone
• 别名: 1-[(4-{[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methyl}phenoxy)acetyl]-4-methylpiperidine

理论计算性质

JChem

• Acid pKa: 16.586525
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.7326765
• LogD (pH = 7.4): 0.8921611
• Log P: 2.4313383
• 摩尔折射率: 103.7094 cm^3
• 极化性: 40.592506 Å^3
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.19
• LOG S: -3.7
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 7