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

• ChemBase编号: 742811
• 分子式: C20H27FN6O
• 平均质量: 386.4663832
• 单一同位素质量: 386.22303773
• SMILES: N1(C(=O)CCn2ncnc2)CC(N2CCN(c3ccc(cc3)F)CC2)CCC1
• Canonical SMILES: Fc1ccc(cc1)N1CCN(CC1)C1CCCN(C1)C(=O)CCn1cncn1
• InChI: InChI=1S/C20H27FN6O/c21-17-3-5-18(6-4-17)24-10-12-25(13-11-24)19-2-1-8-26(14-19)20(28)7-9-27-16-22-15-23-27/h3-6,15-16,19H,1-2,7-14H2
• InChIKey: ZNLUXLNVALFYOV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[4-(4-fluorophenyl)piperazin-1-yl]piperidin-1-yl}-3-(1H-1,2,4-triazol-1-yl)propan-1-one
• IUPAC传统名: 1-{3-[4-(4-fluorophenyl)piperazin-1-yl]piperidin-1-yl}-3-(1,2,4-triazol-1-yl)propan-1-one
• 别名: 1-(4-fluorophenyl)-4-{1-[3-(1H-1,2,4-triazol-1-yl)propanoyl]-3-piperidinyl}piperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.6609666
• LogD (pH = 7.4): 1.0168929
• Log P: 1.4351426
• 摩尔折射率: 118.5304 cm^3
• 极化性: 40.052383 Å^3
• 极化表面积: 57.5 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: 5
• 质子供体: 0
• Log P: 1.4
• LOG S: -2.23
• 极化表面积: 57.5 Å^2
• 可自由旋转的化学键: 5