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

• ChemBase编号: 545915
• 分子式: C19H28N4O
• 平均质量: 328.45182
• 单一同位素质量: 328.22631154
• SMILES: c1(n(ccn1)C)CN(Cc1cc(CN2CCCC2)c(cc1)OC)C
• Canonical SMILES: COc1ccc(cc1CN1CCCC1)CN(Cc1nccn1C)C
• InChI: InChI=1S/C19H28N4O/c1-21(15-19-20-8-11-22(19)2)13-16-6-7-18(24-3)17(12-16)14-23-9-4-5-10-23/h6-8,11-12H,4-5,9-10,13-15H2,1-3H3
• InChIKey: YQPORFODXLUNIM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.8608544
• LogD (pH = 7.4): 0.72330445
• Log P: 2.0070112
• 摩尔折射率: 98.9387 cm^3
• 极化性: 38.07212 Å^3
• 极化表面积: 33.53 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: 1.83
• LOG S: -2.15
• 极化表面积: 33.53 Å^2
• 可自由旋转的化学键: 7