5-({[(1-cyclopentylpiperidin-3-yl)methyl][2-(piperidin-1-yl)ethyl]amino}methyl)-2-methoxyphenol

• ChemBase编号: 501739
• 分子式: C26H43N3O2
• 平均质量: 429.63852
• 单一同位素质量: 429.33552763
• SMILES: N1(CC(CN(Cc2cc(c(cc2)OC)O)CCN2CCCCC2)CCC1)C1CCCC1
• Canonical SMILES: COc1ccc(cc1O)CN(CC1CCCN(C1)C1CCCC1)CCN1CCCCC1
• InChI: InChI=1S/C26H43N3O2/c1-31-26-12-11-22(18-25(26)30)19-28(17-16-27-13-5-2-6-14-27)20-23-8-7-15-29(21-23)24-9-3-4-10-24/h11-12,18,23-24,30H,2-10,13-17,19-21H2,1H3
• InChIKey: KGSZXPDVBFXVJJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-({[(1-cyclopentylpiperidin-3-yl)methyl][2-(piperidin-1-yl)ethyl]amino}methyl)-2-methoxyphenol
• IUPAC传统名: 5-({[(1-cyclopentylpiperidin-3-yl)methyl][2-(piperidin-1-yl)ethyl]amino}methyl)-2-methoxyphenol
• 别名: 5-({[(1-cyclopentyl-3-piperidinyl)methyl][2-(1-piperidinyl)ethyl]amino}methyl)-2-methoxyphenol

理论计算性质

JChem

• Log P: 3.2270277
• 摩尔折射率: 129.7894 cm^3
• 极化性: 50.852734 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
• LogD (pH = 5.5): -2.5649042
• LogD (pH = 7.4): -0.4548636
• Acid pKa: 9.838707
• 质子受体: 5
• 质子供体: 1

Provided by Chembridge

• Log P: 4.7
• LOG S: -2.66
• 极化表面积: 39.18 Å^2
• 可自由旋转的化学键: 8
• 质子供体: 1
• 质子受体: 5