4-({[(1-cyclopentylpiperidin-4-yl)methyl](pyridin-3-ylmethyl)amino}methyl)-2-ethoxyphenol

• ChemBase编号: 477603
• 分子式: C26H37N3O2
• 平均质量: 423.59088
• 单一同位素质量: 423.28857744
• SMILES: N1(CCC(CN(Cc2cnccc2)Cc2cc(c(cc2)O)OCC)CC1)C1CCCC1
• Canonical SMILES: CCOc1cc(ccc1O)CN(Cc1cccnc1)CC1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C26H37N3O2/c1-2-31-26-16-22(9-10-25(26)30)19-28(20-23-6-5-13-27-17-23)18-21-11-14-29(15-12-21)24-7-3-4-8-24/h5-6,9-10,13,16-17,21,24,30H,2-4,7-8,11-12,14-15,18-20H2,1H3
• InChIKey: JSNXODXQZWCVPM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({[(1-cyclopentylpiperidin-4-yl)methyl](pyridin-3-ylmethyl)amino}methyl)-2-ethoxyphenol
• IUPAC传统名: 4-({[(1-cyclopentylpiperidin-4-yl)methyl](pyridin-3-ylmethyl)amino}methyl)-2-ethoxyphenol
• 别名: 4-{[[(1-cyclopentyl-4-piperidinyl)methyl](3-pyridinylmethyl)amino]methyl}-2-ethoxyphenol

理论计算性质

JChem

• Acid pKa: 9.754539
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.066828
• LogD (pH = 7.4): 0.46536773
• Log P: 3.4084992
• 摩尔折射率: 126.9314 cm^3
• 极化性: 49.537853 Å^3
• 极化表面积: 48.83 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: 3.85
• LOG S: -3.71
• 极化表面积: 48.83 Å^2
• 可自由旋转的化学键: 7