1-(4-benzoylpiperazin-1-yl)-4-(piperidin-1-yl)pentan-1-one

• ChemBase编号: 654243
• 分子式: C21H31N3O2
• 平均质量: 357.48974
• 单一同位素质量: 357.24162725
• SMILES: C(=O)(N1CCN(C(=O)CCC(N2CCCCC2)C)CC1)c1ccccc1
• Canonical SMILES: CC(N1CCCCC1)CCC(=O)N1CCN(CC1)C(=O)c1ccccc1
• InChI: InChI=1S/C21H31N3O2/c1-18(22-12-6-3-7-13-22)10-11-20(25)23-14-16-24(17-15-23)21(26)19-8-4-2-5-9-19/h2,4-5,8-9,18H,3,6-7,10-17H2,1H3
• InChIKey: UZAJEDGOGBYITP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-benzoylpiperazin-1-yl)-4-(piperidin-1-yl)pentan-1-one
• IUPAC传统名: 1-(4-benzoylpiperazin-1-yl)-4-(piperidin-1-yl)pentan-1-one
• 别名: 1-benzoyl-4-(4-piperidin-1-ylpentanoyl)piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.3870035
• LogD (pH = 7.4): -0.21467768
• Log P: 2.0293658
• 摩尔折射率: 104.6953 cm^3
• 极化性: 40.218506 Å^3
• 极化表面积: 43.86 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: 2.75
• LOG S: -4.15
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 5