[(1-benzylpyrrolidin-3-yl)methyl](methyl)(pyridin-3-ylmethyl)amine

• ChemBase编号: 490112
• 分子式: C19H25N3
• 平均质量: 295.4219
• 单一同位素质量: 295.20484782
• SMILES: N1(CC(CN(Cc2cnccc2)C)CC1)Cc1ccccc1
• Canonical SMILES: CN(Cc1cccnc1)CC1CCN(C1)Cc1ccccc1
• InChI: InChI=1S/C19H25N3/c1-21(13-18-8-5-10-20-12-18)14-19-9-11-22(16-19)15-17-6-3-2-4-7-17/h2-8,10,12,19H,9,11,13-16H2,1H3
• InChIKey: NMLDYRJVIMHGHG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1-benzylpyrrolidin-3-yl)methyl](methyl)(pyridin-3-ylmethyl)amine
• IUPAC传统名: [(1-benzylpyrrolidin-3-yl)methyl](methyl)(pyridin-3-ylmethyl)amine
• 别名: 1-(1-benzylpyrrolidin-3-yl)-N-methyl-N-(pyridin-3-ylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.6790643
• LogD (pH = 7.4): -0.10638214
• Log P: 2.5058382
• 摩尔折射率: 92.6257 cm^3
• 极化性: 36.14168 Å^3
• 极化表面积: 19.37 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: 3
• 质子供体: 0
• Log P: 2.35
• LOG S: -1.05
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 6