2-methoxy-5-{[methyl({1-[2-(2-methylphenyl)ethyl]piperidin-3-yl}methyl)amino]methyl}phenol

• ChemBase编号: 398407
• 分子式: C24H34N2O2
• 平均质量: 382.53896
• 单一同位素质量: 382.26202834
• SMILES: N1(CC(CN(Cc2cc(c(cc2)OC)O)C)CCC1)CCc1c(C)cccc1
• Canonical SMILES: COc1ccc(cc1O)CN(CC1CCCN(C1)CCc1ccccc1C)C
• InChI: InChI=1S/C24H34N2O2/c1-19-7-4-5-9-22(19)12-14-26-13-6-8-21(18-26)17-25(2)16-20-10-11-24(28-3)23(27)15-20/h4-5,7,9-11,15,21,27H,6,8,12-14,16-18H2,1-3H3
• InChIKey: BCOQJVFTNLTTLN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.5734005
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.8224945
• LogD (pH = 7.4): 1.6846156
• Log P: 3.826921
• 摩尔折射率: 117.6239 cm^3
• 极化性: 45.504402 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: 4.21
• LOG S: -3.32
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 7