2-({[(1-cyclohexylpiperidin-3-yl)methyl](pyridin-3-ylmethyl)amino}methyl)-5-methoxyphenol

• ChemBase编号: 560808
• 分子式: C26H37N3O2
• 平均质量: 423.59088
• 单一同位素质量: 423.28857744
• SMILES: N1(CC(CN(Cc2c(cc(cc2)OC)O)Cc2cnccc2)CCC1)C1CCCCC1
• Canonical SMILES: COc1ccc(c(c1)O)CN(Cc1cccnc1)CC1CCCN(C1)C1CCCCC1
• InChI: InChI=1S/C26H37N3O2/c1-31-25-12-11-23(26(30)15-25)20-28(17-21-7-5-13-27-16-21)18-22-8-6-14-29(19-22)24-9-3-2-4-10-24/h5,7,11-13,15-16,22,24,30H,2-4,6,8-10,14,17-20H2,1H3
• InChIKey: RHYDFXQAFGOKRW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[(1-cyclohexylpiperidin-3-yl)methyl](pyridin-3-ylmethyl)amino}methyl)-5-methoxyphenol
• IUPAC传统名: 2-({[(1-cyclohexylpiperidin-3-yl)methyl](pyridin-3-ylmethyl)amino}methyl)-5-methoxyphenol
• 别名: 2-{[[(1-cyclohexyl-3-piperidinyl)methyl](3-pyridinylmethyl)amino]methyl}-5-methoxyphenol

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 8.6888275
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.164635
• LogD (pH = 7.4): 1.4036567
• Log P: 2.8977883
• 摩尔折射率: 126.685 cm^3
• 极化性: 49.53671 Å^3
• 极化表面积: 48.83 Å^2
• 可自由旋转的化学键: 8

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.08
• LOG S: -3.25
• 极化表面积: 48.83 Å^2
• 可自由旋转的化学键: 7