4-methoxy-1-({3-[2-(piperidin-1-yl)ethoxy]phenyl}methyl)piperidine

• ChemBase编号: 526815
• 分子式: C20H32N2O2
• 平均质量: 332.48028
• 单一同位素质量: 332.24637827
• SMILES: N1(Cc2cc(OCCN3CCCCC3)ccc2)CCC(CC1)OC
• Canonical SMILES: COC1CCN(CC1)Cc1cccc(c1)OCCN1CCCCC1
• InChI: InChI=1S/C20H32N2O2/c1-23-19-8-12-22(13-9-19)17-18-6-5-7-20(16-18)24-15-14-21-10-3-2-4-11-21/h5-7,16,19H,2-4,8-15,17H2,1H3
• InChIKey: ZPLCIFLBAKWTIG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methoxy-1-({3-[2-(piperidin-1-yl)ethoxy]phenyl}methyl)piperidine
• IUPAC传统名: 4-methoxy-1-({3-[2-(piperidin-1-yl)ethoxy]phenyl}methyl)piperidine
• 别名: 4-methoxy-1-[3-(2-piperidin-1-ylethoxy)benzyl]piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.483515
• LogD (pH = 7.4): -0.095825784
• Log P: 2.587168
• 摩尔折射率: 99.7005 cm^3
• 极化性: 39.083355 Å^3
• 极化表面积: 24.94 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: 2.87
• LOG S: -3.07
• 极化表面积: 24.94 Å^2
• 可自由旋转的化学键: 7