{[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]methyl}(methyl)(oxan-2-ylmethyl)amine

• ChemBase编号: 734783
• 分子式: C20H32N2O2
• 平均质量: 332.48028
• 单一同位素质量: 332.24637827
• SMILES: c1(CN2CCCC2)c(ccc(c1)CN(CC1OCCCC1)C)OC
• Canonical SMILES: COc1ccc(cc1CN1CCCC1)CN(CC1CCCCO1)C
• InChI: InChI=1S/C20H32N2O2/c1-21(16-19-7-3-6-12-24-19)14-17-8-9-20(23-2)18(13-17)15-22-10-4-5-11-22/h8-9,13,19H,3-7,10-12,14-16H2,1-2H3
• InChIKey: XEYBVQITTVBTGP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]methyl}(methyl)(oxan-2-ylmethyl)amine
• IUPAC传统名: {[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]methyl}(methyl)(oxan-2-ylmethyl)amine
• 别名: 1-[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]-N-methyl-N-(tetrahydro-2H-pyran-2-ylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.75793
• LogD (pH = 7.4): 0.72019535
• Log P: 2.9673233
• 摩尔折射率: 100.0033 cm^3
• 极化性: 39.078785 Å^3
• 极化表面积: 24.94 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.49
• LOG S: -2.74
• 极化表面积: 24.94 Å^2
• 可自由旋转的化学键: 7