[2-ethoxy-5-({[(1-methylpiperidin-3-yl)methyl](2-phenylethyl)amino}methyl)phenyl]methanol

• ChemBase编号: 437866
• 分子式: C25H36N2O2
• 平均质量: 396.56554
• 单一同位素质量: 396.2776784
• SMILES: c1(c(ccc(c1)CN(CC1CN(CCC1)C)CCc1ccccc1)OCC)CO
• Canonical SMILES: CCOc1ccc(cc1CO)CN(CC1CCCN(C1)C)CCc1ccccc1
• InChI: InChI=1S/C25H36N2O2/c1-3-29-25-12-11-22(16-24(25)20-28)18-27(15-13-21-8-5-4-6-9-21)19-23-10-7-14-26(2)17-23/h4-6,8-9,11-12,16,23,28H,3,7,10,13-15,17-20H2,1-2H3
• InChIKey: LRRWFLPFHPFGNV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [2-ethoxy-5-({[(1-methylpiperidin-3-yl)methyl](2-phenylethyl)amino}methyl)phenyl]methanol
• IUPAC传统名: [2-ethoxy-5-({[(1-methylpiperidin-3-yl)methyl](2-phenylethyl)amino}methyl)phenyl]methanol
• 别名: (2-ethoxy-5-{[[(1-methyl-3-piperidinyl)methyl](2-phenylethyl)amino]methyl}phenyl)methanol

理论计算性质

JChem

• Acid pKa: 14.673602
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.6969665
• LogD (pH = 7.4): 0.7157479
• Log P: 3.8885274
• 摩尔折射率: 122.1663 cm^3
• 极化性: 47.43795 Å^3
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.99
• LOG S: -3.4
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 8