1-{3-[(4-fluorophenyl)amino]piperidin-1-yl}-4-(1H-1,2,4-triazol-1-yl)butan-1-one

• ChemBase编号: 713739
• 分子式: C17H22FN5O
• 平均质量: 331.3878832
• 单一同位素质量: 331.18083857
• SMILES: N1(C(=O)CCCn2ncnc2)CC(Nc2ccc(F)cc2)CCC1
• Canonical SMILES: Fc1ccc(cc1)NC1CCCN(C1)C(=O)CCCn1cncn1
• InChI: InChI=1S/C17H22FN5O/c18-14-5-7-15(8-6-14)21-16-3-1-9-22(11-16)17(24)4-2-10-23-13-19-12-20-23/h5-8,12-13,16,21H,1-4,9-11H2
• InChIKey: RVSWBUIXKHBJBT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[(4-fluorophenyl)amino]piperidin-1-yl}-4-(1H-1,2,4-triazol-1-yl)butan-1-one
• IUPAC传统名: 1-{3-[(4-fluorophenyl)amino]piperidin-1-yl}-4-(1,2,4-triazol-1-yl)butan-1-one
• 别名: N-(4-fluorophenyl)-1-[4-(1H-1,2,4-triazol-1-yl)butanoyl]-3-piperidinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1870072
• LogD (pH = 7.4): 1.2406895
• Log P: 1.2414185
• 摩尔折射率: 103.0005 cm^3
• 极化性: 33.74069 Å^3
• 极化表面积: 63.05 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: 4
• 质子供体: 1
• Log P: 2.18
• LOG S: -3.8
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 6