5-methoxy-2-({[(1-methylpiperidin-3-yl)methyl](2-phenylethyl)amino}methyl)phenol

• ChemBase编号: 413102
• 分子式: C23H32N2O2
• 平均质量: 368.51238
• 单一同位素质量: 368.24637827
• SMILES: c1(c(cc(cc1)OC)O)CN(CC1CN(CCC1)C)CCc1ccccc1
• Canonical SMILES: COc1ccc(c(c1)O)CN(CC1CCCN(C1)C)CCc1ccccc1
• InChI: InChI=1S/C23H32N2O2/c1-24-13-6-9-20(16-24)17-25(14-12-19-7-4-3-5-8-19)18-21-10-11-22(27-2)15-23(21)26/h3-5,7-8,10-11,15,20,26H,6,9,12-14,16-18H2,1-2H3
• InChIKey: KZUCIMIMQSICHA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.109193
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.4681
• LogD (pH = 7.4): 1.561678
• Log P: 2.6003358
• 摩尔折射率: 112.5827 cm^3
• 极化性: 43.73705 Å^3
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.96
• LOG S: -2.01
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 7