3-({methyl[(1-phenylpyrrolidin-3-yl)methyl]amino}methyl)phenol

• ChemBase编号: 850879
• 分子式: C19H24N2O
• 平均质量: 296.40666
• 单一同位素质量: 296.1888634
• SMILES: N1(CC(CN(Cc2cc(O)ccc2)C)CC1)c1ccccc1
• Canonical SMILES: CN(Cc1cccc(c1)O)CC1CCN(C1)c1ccccc1
• InChI: InChI=1S/C19H24N2O/c1-20(13-16-6-5-9-19(22)12-16)14-17-10-11-21(15-17)18-7-3-2-4-8-18/h2-9,12,17,22H,10-11,13-15H2,1H3
• InChIKey: AQQHVYHSJRIZMM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({methyl[(1-phenylpyrrolidin-3-yl)methyl]amino}methyl)phenol
• IUPAC传统名: 3-({methyl[(1-phenylpyrrolidin-3-yl)methyl]amino}methyl)phenol
• 别名: 3-({methyl[(1-phenyl-3-pyrrolidinyl)methyl]amino}methyl)phenol

理论计算性质

JChem

• Acid pKa: 9.683207
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.42569685
• LogD (pH = 7.4): 2.0587351
• Log P: 3.1141355
• 摩尔折射率: 92.6494 cm^3
• 极化性: 35.39073 Å^3
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.05
• LOG S: -2.38
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 5