1-[4-({methyl[(1-phenylpyrrolidin-3-yl)methyl]amino}methyl)phenyl]ethan-1-one

• ChemBase编号: 544473
• 分子式: C21H26N2O
• 平均质量: 322.44394
• 单一同位素质量: 322.20451346
• SMILES: N1(CC(CN(Cc2ccc(C(=O)C)cc2)C)CC1)c1ccccc1
• Canonical SMILES: CN(Cc1ccc(cc1)C(=O)C)CC1CCN(C1)c1ccccc1
• InChI: InChI=1S/C21H26N2O/c1-17(24)20-10-8-18(9-11-20)14-22(2)15-19-12-13-23(16-19)21-6-4-3-5-7-21/h3-11,19H,12-16H2,1-2H3
• InChIKey: GUNWUFMOGFUHQC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-({methyl[(1-phenylpyrrolidin-3-yl)methyl]amino}methyl)phenyl]ethan-1-one
• IUPAC传统名: 1-[4-({methyl[(1-phenylpyrrolidin-3-yl)methyl]amino}methyl)phenyl]ethanone
• 别名: 1-[4-({methyl[(1-phenyl-3-pyrrolidinyl)methyl]amino}methyl)phenyl]ethanone

理论计算性质

JChem

• Acid pKa: 16.086918
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.61201775
• LogD (pH = 7.4): 2.3812206
• Log P: 3.4478052
• 摩尔折射率: 101.0713 cm^3
• 极化性: 38.52558 Å^3
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.24
• LOG S: -3.31
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 6