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

• ChemBase编号: 351510
• 分子式: C20H30N2O3
• 平均质量: 346.4638
• 单一同位素质量: 346.22564283
• SMILES: N1(Cc2c(OCC(=O)N3CCCCC3)cccc2)[C@H](COC)CCC1
• Canonical SMILES: COC[C@@H]1CCCN1Cc1ccccc1OCC(=O)N1CCCCC1
• InChI: InChI=1S/C20H30N2O3/c1-24-15-18-9-7-13-22(18)14-17-8-3-4-10-19(17)25-16-20(23)21-11-5-2-6-12-21/h3-4,8,10,18H,2,5-7,9,11-16H2,1H3/t18-/m0/s1
• InChIKey: FKGCTMUIEVIEPH-SFHVURJKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.586203
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.8507484
• LogD (pH = 7.4): 0.8665634
• Log P: 2.1443193
• 摩尔折射率: 99.1608 cm^3
• 极化性: 38.751095 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: 1.7
• LOG S: -3.18
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 7