4-fluoro-N-{[1-(pyridin-4-ylmethyl)piperidin-3-yl]methyl}benzamide

• ChemBase编号: 496166
• 分子式: C19H22FN3O
• 平均质量: 327.3958832
• 单一同位素质量: 327.17469056
• SMILES: C(=O)(NCC1CN(Cc2ccncc2)CCC1)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)C(=O)NCC1CCCN(C1)Cc1ccncc1
• InChI: InChI=1S/C19H22FN3O/c20-18-5-3-17(4-6-18)19(24)22-12-16-2-1-11-23(14-16)13-15-7-9-21-10-8-15/h3-10,16H,1-2,11-14H2,(H,22,24)
• InChIKey: KUJCSMNDMFWZFZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-fluoro-N-{[1-(pyridin-4-ylmethyl)piperidin-3-yl]methyl}benzamide
• IUPAC传统名: 4-fluoro-N-{[1-(pyridin-4-ylmethyl)piperidin-3-yl]methyl}benzamide
• 别名: 4-fluoro-N-{[1-(4-pyridinylmethyl)-3-piperidinyl]methyl}benzamide

理论计算性质

JChem

• Acid pKa: 14.762903
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.58953637
• LogD (pH = 7.4): 1.1742836
• Log P: 2.2260284
• 摩尔折射率: 92.8755 cm^3
• 极化性: 35.192192 Å^3
• 极化表面积: 45.23 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: 3
• 质子供体: 1
• Log P: 2.17
• LOG S: -3.47
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 5