2-[3-({[1-(cyclohexylmethyl)piperidin-3-yl]amino}methyl)phenoxy]ethan-1-ol

• ChemBase编号: 701683
• 分子式: C21H34N2O2
• 平均质量: 346.50686
• 单一同位素质量: 346.26202834
• SMILES: N1(CC2CCCCC2)CC(NCc2cc(OCCO)ccc2)CCC1
• Canonical SMILES: OCCOc1cccc(c1)CNC1CCCN(C1)CC1CCCCC1
• InChI: InChI=1S/C21H34N2O2/c24-12-13-25-21-10-4-8-19(14-21)15-22-20-9-5-11-23(17-20)16-18-6-2-1-3-7-18/h4,8,10,14,18,20,22,24H,1-3,5-7,9,11-13,15-17H2
• InChIKey: UBCFZZHRNYBIBB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-({[1-(cyclohexylmethyl)piperidin-3-yl]amino}methyl)phenoxy]ethan-1-ol
• IUPAC传统名: 2-[3-({[1-(cyclohexylmethyl)piperidin-3-yl]amino}methyl)phenoxy]ethanol
• 别名: 2-[3-({[1-(cyclohexylmethyl)-3-piperidinyl]amino}methyl)phenoxy]ethanol

理论计算性质

JChem

• Acid pKa: 15.102175
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.5624859
• LogD (pH = 7.4): 0.888844
• Log P: 3.2823136
• 摩尔折射率: 103.0368 cm^3
• 极化性: 40.853916 Å^3
• 极化表面积: 44.73 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 4.03
• LOG S: -2.79
• 极化表面积: 44.73 Å^2
• 可自由旋转的化学键: 8