3-{[(4-fluorophenyl)methyl]amino}-N-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]benzamide

• ChemBase编号: 616288
• 分子式: C21H26FN3O
• 平均质量: 355.4490432
• 单一同位素质量: 355.20599069
• SMILES: C(=O)(N(CC1CN(CC1)C)C)c1cc(NCc2ccc(F)cc2)ccc1
• Canonical SMILES: CN1CCC(C1)CN(C(=O)c1cccc(c1)NCc1ccc(cc1)F)C
• InChI: InChI=1S/C21H26FN3O/c1-24-11-10-17(14-24)15-25(2)21(26)18-4-3-5-20(12-18)23-13-16-6-8-19(22)9-7-16/h3-9,12,17,23H,10-11,13-15H2,1-2H3
• InChIKey: MEMNGANJBMVNRH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(4-fluorophenyl)methyl]amino}-N-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]benzamide
• IUPAC传统名: 3-{[(4-fluorophenyl)methyl]amino}-N-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]benzamide
• 别名: 3-[(4-fluorobenzyl)amino]-N-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]benzamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.5162373
• LogD (pH = 7.4): 1.0701009
• Log P: 2.6955864
• 摩尔折射率: 105.5219 cm^3
• 极化性: 39.069534 Å^3
• 极化表面积: 35.58 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: 1
• Log P: 3.12
• LOG S: -4.46
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 6