2-({[(1-cyclohexylpiperidin-3-yl)methyl](pyridin-3-ylmethyl)amino}methyl)-6-ethoxyphenol

• ChemBase编号: 375579
• 分子式: C27H39N3O2
• 平均质量: 437.61746
• 单一同位素质量: 437.3042275
• SMILES: N1(CC(CN(Cc2c(c(OCC)ccc2)O)Cc2cnccc2)CCC1)C1CCCCC1
• Canonical SMILES: CCOc1cccc(c1O)CN(Cc1cccnc1)CC1CCCN(C1)C1CCCCC1
• InChI: InChI=1S/C27H39N3O2/c1-2-32-26-14-6-11-24(27(26)31)21-29(18-22-9-7-15-28-17-22)19-23-10-8-16-30(20-23)25-12-4-3-5-13-25/h6-7,9,11,14-15,17,23,25,31H,2-5,8,10,12-13,16,18-21H2,1H3
• InChIKey: MVACPMURBDJARJ-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)-6-ethoxyphenol
• IUPAC传统名: 2-({[(1-cyclohexylpiperidin-3-yl)methyl](pyridin-3-ylmethyl)amino}methyl)-6-ethoxyphenol
• 别名: 2-{[[(1-cyclohexyl-3-piperidinyl)methyl](3-pyridinylmethyl)amino]methyl}-6-ethoxyphenol

理论计算性质

JChem

• Acid pKa: 9.117792
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.77118134
• LogD (pH = 7.4): 1.5483445
• Log P: 3.382706
• 摩尔折射率: 131.4336 cm^3
• 极化性: 51.383053 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: 4.36
• LOG S: -3.87
• 极化表面积: 48.83 Å^2
• 可自由旋转的化学键: 7