2-methoxy-6-{[methyl({1-[2-(2-methylphenyl)ethyl]piperidin-3-yl}methyl)amino]methyl}phenol

• ChemBase编号: 728008
• 分子式: C24H34N2O2
• 平均质量: 382.53896
• 单一同位素质量: 382.26202834
• SMILES: c1(c(c(OC)ccc1)O)CN(CC1CN(CCc2c(C)cccc2)CCC1)C
• Canonical SMILES: COc1cccc(c1O)CN(CC1CCCN(C1)CCc1ccccc1C)C
• InChI: InChI=1S/C24H34N2O2/c1-19-8-4-5-10-21(19)13-15-26-14-7-9-20(17-26)16-25(2)18-22-11-6-12-23(28-3)24(22)27/h4-6,8,10-12,20,27H,7,9,13-18H2,1-3H3
• InChIKey: ILNFSIQPUIQDRS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-6-{[methyl({1-[2-(2-methylphenyl)ethyl]piperidin-3-yl}methyl)amino]methyl}phenol
• IUPAC传统名: 2-methoxy-6-{[methyl({1-[2-(2-methylphenyl)ethyl]piperidin-3-yl}methyl)amino]methyl}phenol
• 别名: 2-methoxy-6-{[methyl({1-[2-(2-methylphenyl)ethyl]-3-piperidinyl}methyl)amino]methyl}phenol

理论计算性质

JChem

• Acid pKa: 7.752097
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2893745
• LogD (pH = 7.4): 1.5103871
• Log P: 3.2629695
• 摩尔折射率: 117.6239 cm^3
• 极化性: 45.504642 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: 4.16
• LOG S: -3.11
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 7