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

• ChemBase编号: 556611
• 分子式: C22H30N6O2
• 平均质量: 410.5126
• 单一同位素质量: 410.24302423
• SMILES: C(=O)(N1CCC(CCC(=O)N2CCN(CC2)c2ccccc2)CC1)Cn1ncnc1
• Canonical SMILES: O=C(N1CCN(CC1)c1ccccc1)CCC1CCN(CC1)C(=O)Cn1cncn1
• InChI: InChI=1S/C22H30N6O2/c29-21(27-14-12-25(13-15-27)20-4-2-1-3-5-20)7-6-19-8-10-26(11-9-19)22(30)16-28-18-23-17-24-28/h1-5,17-19H,6-16H2
• InChIKey: CYDVDTOUSHOWKL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.9140576
• LogD (pH = 7.4): 0.91786045
• Log P: 0.91790915
• 摩尔折射率: 127.5579 cm^3
• 极化性: 43.74632 Å^3
• 极化表面积: 74.57 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: 0.15
• LOG S: -2.71
• 极化表面积: 74.57 Å^2
• 可自由旋转的化学键: 6