1-[3-(4-phenylpiperazin-1-yl)piperidin-1-yl]-4-(1H-1,2,4-triazol-1-yl)butan-1-one

• ChemBase编号: 754242
• 分子式: C21H30N6O
• 平均质量: 382.5025
• 单一同位素质量: 382.24810961
• SMILES: N1(C(=O)CCCn2ncnc2)CC(N2CCN(CC2)c2ccccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)N1CCN(CC1)c1ccccc1)CCCn1cncn1
• InChI: InChI=1S/C21H30N6O/c28-21(9-5-11-27-18-22-17-23-27)26-10-4-8-20(16-26)25-14-12-24(13-15-25)19-6-2-1-3-7-19/h1-3,6-7,17-18,20H,4-5,8-16H2
• InChIKey: ZOHZKPUGNSUAHH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(4-phenylpiperazin-1-yl)piperidin-1-yl]-4-(1H-1,2,4-triazol-1-yl)butan-1-one
• IUPAC传统名: 1-[3-(4-phenylpiperazin-1-yl)piperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one
• 别名: 1-phenyl-4-{1-[4-(1H-1,2,4-triazol-1-yl)butanoyl]-3-piperidinyl}piperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.65830743
• LogD (pH = 7.4): 1.0633557
• Log P: 1.5811019
• 摩尔折射率: 123.069 cm^3
• 极化性: 42.207275 Å^3
• 极化表面积: 57.5 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: 5
• 质子供体: 0
• Log P: 1.34
• LOG S: -2.31
• 极化表面积: 57.5 Å^2
• 可自由旋转的化学键: 6