3-methoxy-1-{[4-(3-methylphenyl)phenyl]methyl}pyrrolidine

• ChemBase编号: 621428
• 分子式: C19H23NO
• 平均质量: 281.39202
• 单一同位素质量: 281.17796436
• SMILES: N1(Cc2ccc(c3cc(ccc3)C)cc2)CC(CC1)OC
• Canonical SMILES: COC1CCN(C1)Cc1ccc(cc1)c1cccc(c1)C
• InChI: InChI=1S/C19H23NO/c1-15-4-3-5-18(12-15)17-8-6-16(7-9-17)13-20-11-10-19(14-20)21-2/h3-9,12,19H,10-11,13-14H2,1-2H3
• InChIKey: DLHJTJDFBUBPOR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methoxy-1-{[4-(3-methylphenyl)phenyl]methyl}pyrrolidine
• IUPAC传统名: 3-methoxy-1-{[4-(3-methylphenyl)phenyl]methyl}pyrrolidine
• 别名: 3-methoxy-1-[(3'-methylbiphenyl-4-yl)methyl]pyrrolidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.7301611
• LogD (pH = 7.4): 2.2761102
• Log P: 3.9765158
• 摩尔折射率: 88.3882 cm^3
• 极化性: 35.703808 Å^3
• 极化表面积: 12.47 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.53
• LOG S: -3.26
• 极化表面积: 12.47 Å^2
• 可自由旋转的化学键: 4