2-({[(1-cyclopentylpiperidin-3-yl)methyl][2-(piperidin-1-yl)ethyl]amino}methyl)-3-methoxyphenol

• ChemBase编号: 858463
• 分子式: C26H43N3O2
• 平均质量: 429.63852
• 单一同位素质量: 429.33552763
• SMILES: c1(CN(CC2CN(C3CCCC3)CCC2)CCN2CCCCC2)c(O)cccc1OC
• Canonical SMILES: COc1cccc(c1CN(CC1CCCN(C1)C1CCCC1)CCN1CCCCC1)O
• InChI: InChI=1S/C26H43N3O2/c1-31-26-13-7-12-25(30)24(26)21-28(18-17-27-14-5-2-6-15-27)19-22-9-8-16-29(20-22)23-10-3-4-11-23/h7,12-13,22-23,30H,2-6,8-11,14-21H2,1H3
• InChIKey: WXKPEFHZNOTXMZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[(1-cyclopentylpiperidin-3-yl)methyl][2-(piperidin-1-yl)ethyl]amino}methyl)-3-methoxyphenol
• IUPAC传统名: 2-({[(1-cyclopentylpiperidin-3-yl)methyl][2-(piperidin-1-yl)ethyl]amino}methyl)-3-methoxyphenol
• 别名: 2-({[(1-cyclopentyl-3-piperidinyl)methyl][2-(1-piperidinyl)ethyl]amino}methyl)-3-methoxyphenol

理论计算性质

JChem

• Acid pKa: 8.384368
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.4493363
• LogD (pH = 7.4): 0.14582705
• Log P: 2.7915456
• 摩尔折射率: 129.7894 cm^3
• 极化性: 50.85168 Å^3
• 极化表面积: 39.18 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.9
• LOG S: -2.52
• 极化表面积: 39.18 Å^2
• 可自由旋转的化学键: 8