1-{4-[(3-fluorophenyl)methyl]piperazin-1-yl}-3-(pyridin-4-yl)propan-1-one

• ChemBase编号: 336971
• 分子式: C19H22FN3O
• 平均质量: 327.3958832
• 单一同位素质量: 327.17469056
• SMILES: N1(C(=O)CCc2ccncc2)CCN(Cc2cc(F)ccc2)CC1
• Canonical SMILES: Fc1cccc(c1)CN1CCN(CC1)C(=O)CCc1ccncc1
• InChI: InChI=1S/C19H22FN3O/c20-18-3-1-2-17(14-18)15-22-10-12-23(13-11-22)19(24)5-4-16-6-8-21-9-7-16/h1-3,6-9,14H,4-5,10-13,15H2
• InChIKey: ZUKXRFYUYUZRTD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(3-fluorophenyl)methyl]piperazin-1-yl}-3-(pyridin-4-yl)propan-1-one
• IUPAC传统名: 1-{4-[(3-fluorophenyl)methyl]piperazin-1-yl}-3-(pyridin-4-yl)propan-1-one
• 别名: 1-(3-fluorobenzyl)-4-[3-(4-pyridinyl)propanoyl]piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.1884542
• LogD (pH = 7.4): 2.1555169
• Log P: 2.1925945
• 摩尔折射率: 92.3044 cm^3
• 极化性: 35.408203 Å^3
• 极化表面积: 36.44 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: 0
• Log P: 1.94
• LOG S: -1.94
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 5