3-[3-(aminomethyl)pyrrolidine-1-carbonyl]-N-[(4-fluorophenyl)methyl]aniline

• ChemBase编号: 574475
• 分子式: C19H22FN3O
• 平均质量: 327.3958832
• 单一同位素质量: 327.17469056
• SMILES: N1(C(=O)c2cc(NCc3ccc(F)cc3)ccc2)CC(CC1)CN
• Canonical SMILES: NCC1CCN(C1)C(=O)c1cccc(c1)NCc1ccc(cc1)F
• InChI: InChI=1S/C19H22FN3O/c20-17-6-4-14(5-7-17)12-22-18-3-1-2-16(10-18)19(24)23-9-8-15(11-21)13-23/h1-7,10,15,22H,8-9,11-13,21H2
• InChIKey: JKBOMRBRCUXLDG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.1310899
• LogD (pH = 7.4): -0.41501668
• Log P: 1.879958
• 摩尔折射率: 95.4526 cm^3
• 极化性: 35.38819 Å^3
• 极化表面积: 58.36 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: 2
• Log P: 1.2
• LOG S: -2.61
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 5