2-({[(1-cyclopentylpiperidin-3-yl)methyl][2-(piperidin-1-yl)ethyl]amino}methyl)-4-methoxyphenol

• ChemBase编号: 736361
• 分子式: C26H43N3O2
• 平均质量: 429.63852
• 单一同位素质量: 429.33552763
• SMILES: N1(CC(CN(Cc2c(ccc(c2)OC)O)CCN2CCCCC2)CCC1)C1CCCC1
• Canonical SMILES: COc1ccc(c(c1)CN(CC1CCCN(C1)C1CCCC1)CCN1CCCCC1)O
• InChI: InChI=1S/C26H43N3O2/c1-31-25-11-12-26(30)23(18-25)21-28(17-16-27-13-5-2-6-14-27)19-22-8-7-15-29(20-22)24-9-3-4-10-24/h11-12,18,22,24,30H,2-10,13-17,19-21H2,1H3
• InChIKey: CSJHQHLEPAGKEE-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)-4-methoxyphenol
• IUPAC传统名: 2-({[(1-cyclopentylpiperidin-3-yl)methyl][2-(piperidin-1-yl)ethyl]amino}methyl)-4-methoxyphenol
• 别名: 2-({[(1-cyclopentyl-3-piperidinyl)methyl][2-(1-piperidinyl)ethyl]amino}methyl)-4-methoxyphenol

理论计算性质

JChem

• Acid pKa: 9.314091
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.528472
• LogD (pH = 7.4): -0.15464216
• Log P: 2.888297
• 摩尔折射率: 129.7894 cm^3
• 极化性: 50.850494 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: -2.28
• 极化表面积: 39.18 Å^2
• 可自由旋转的化学键: 8