4-{[3-(aminomethyl)pyrrolidin-1-yl]methyl}-N-methyl-N-phenylaniline

• ChemBase编号: 492920
• 分子式: C19H25N3
• 平均质量: 295.4219
• 单一同位素质量: 295.20484782
• SMILES: N1(CC(CC1)CN)Cc1ccc(N(c2ccccc2)C)cc1
• Canonical SMILES: NCC1CCN(C1)Cc1ccc(cc1)N(c1ccccc1)C
• InChI: InChI=1S/C19H25N3/c1-21(18-5-3-2-4-6-18)19-9-7-16(8-10-19)14-22-12-11-17(13-20)15-22/h2-10,17H,11-15,20H2,1H3
• InChIKey: UMVRHOOKPPEDCD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[3-(aminomethyl)pyrrolidin-1-yl]methyl}-N-methyl-N-phenylaniline
• IUPAC传统名: 4-{[3-(aminomethyl)pyrrolidin-1-yl]methyl}-N-methyl-N-phenylaniline
• 别名: (4-{[3-(aminomethyl)pyrrolidin-1-yl]methyl}phenyl)methyl(phenyl)amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -3.0974526
• LogD (pH = 7.4): -0.9577473
• Log P: 2.847011
• 摩尔折射率: 93.4836 cm^3
• 极化性: 36.3469 Å^3
• 极化表面积: 32.5 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: 2.88
• LOG S: -2.81
• 极化表面积: 32.5 Å^2
• 可自由旋转的化学键: 5