[(1,3-dimethylpyrrolidin-3-yl)methyl](methyl){[3-(pyridin-2-ylmethoxy)phenyl]methyl}amine

• ChemBase编号: 663890
• 分子式: C21H29N3O
• 平均质量: 339.47446
• 单一同位素质量: 339.23106256
• SMILES: C1(CN(CC1)C)(CN(Cc1cc(OCc2ncccc2)ccc1)C)C
• Canonical SMILES: CN(CC1(C)CCN(C1)C)Cc1cccc(c1)OCc1ccccn1
• InChI: InChI=1S/C21H29N3O/c1-21(10-12-23(2)16-21)17-24(3)14-18-7-6-9-20(13-18)25-15-19-8-4-5-11-22-19/h4-9,11,13H,10,12,14-17H2,1-3H3
• InChIKey: NWWJFBYEANCYKY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1,3-dimethylpyrrolidin-3-yl)methyl](methyl){[3-(pyridin-2-ylmethoxy)phenyl]methyl}amine
• IUPAC传统名: [(1,3-dimethylpyrrolidin-3-yl)methyl](methyl){[3-(pyridin-2-ylmethoxy)phenyl]methyl}amine
• 别名: 1-(1,3-dimethylpyrrolidin-3-yl)-N-methyl-N-[3-(pyridin-2-ylmethoxy)benzyl]methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.3571658
• LogD (pH = 7.4): 0.3266467
• Log P: 2.9219904
• 摩尔折射率: 102.9096 cm^3
• 极化性: 40.46904 Å^3
• 极化表面积: 28.6 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: 2.86
• LOG S: -1.81
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 7