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

• ChemBase编号: 671194
• 分子式: C21H32N2O3
• 平均质量: 360.49038
• 单一同位素质量: 360.24129289
• SMILES: N1(Cc2ccc(OCC(=O)N3CCCCC3)cc2)C(COC)CCCC1
• Canonical SMILES: COCC1CCCCN1Cc1ccc(cc1)OCC(=O)N1CCCCC1
• InChI: InChI=1S/C21H32N2O3/c1-25-16-19-7-3-6-14-23(19)15-18-8-10-20(11-9-18)26-17-21(24)22-12-4-2-5-13-22/h8-11,19H,2-7,12-17H2,1H3
• InChIKey: CVKATFAXOVAMSL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[2-(methoxymethyl)piperidin-1-yl]methyl}phenoxy)-1-(piperidin-1-yl)ethan-1-one
• IUPAC传统名: 2-(4-{[2-(methoxymethyl)piperidin-1-yl]methyl}phenoxy)-1-(piperidin-1-yl)ethanone
• 别名: 2-(methoxymethyl)-1-[4-(2-oxo-2-piperidin-1-ylethoxy)benzyl]piperidine

理论计算性质

JChem

• Acid pKa: 16.586706
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.50158024
• LogD (pH = 7.4): 1.1720026
• Log P: 2.588888
• 摩尔折射率: 103.7618 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: 2.27
• LOG S: -3.77
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 7