N-({1-[(3-fluorophenyl)methyl]pyrrolidin-3-yl}methyl)-2-(pyridin-4-yl)acetamide

• ChemBase编号: 595881
• 分子式: C19H22FN3O
• 平均质量: 327.3958832
• 单一同位素质量: 327.17469056
• SMILES: N1(Cc2cc(F)ccc2)CC(CNC(=O)Cc2ccncc2)CC1
• Canonical SMILES: O=C(Cc1ccncc1)NCC1CCN(C1)Cc1cccc(c1)F
• InChI: InChI=1S/C19H22FN3O/c20-18-3-1-2-16(10-18)13-23-9-6-17(14-23)12-22-19(24)11-15-4-7-21-8-5-15/h1-5,7-8,10,17H,6,9,11-14H2,(H,22,24)
• InChIKey: CAAHWTICOUBKAS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(3-fluorophenyl)methyl]pyrrolidin-3-yl}methyl)-2-(pyridin-4-yl)acetamide
• IUPAC传统名: N-({1-[(3-fluorophenyl)methyl]pyrrolidin-3-yl}methyl)-2-(pyridin-4-yl)acetamide
• 别名: N-{[1-(3-fluorobenzyl)pyrrolidin-3-yl]methyl}-2-pyridin-4-ylacetamide

理论计算性质

JChem

• Acid pKa: 14.881164
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.107489
• LogD (pH = 7.4): 0.7730172
• Log P: 1.7616252
• 摩尔折射率: 92.3259 cm^3
• 极化性: 35.407024 Å^3
• 极化表面积: 45.23 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: 1
• Log P: 0.96
• LOG S: -1.11
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 6