4-[3-(azocan-1-yl)propanoyl]-1-(4-chlorophenyl)-5-methylpiperazin-2-one

• ChemBase编号: 695356
• 分子式: C21H30ClN3O2
• 平均质量: 391.9348
• 单一同位素质量: 391.2026549
• SMILES: N1(C(=O)CN(C(=O)CCN2CCCCCCC2)C(C1)C)c1ccc(cc1)Cl
• Canonical SMILES: CC1CN(C(=O)CN1C(=O)CCN1CCCCCCC1)c1ccc(cc1)Cl
• InChI: InChI=1S/C21H30ClN3O2/c1-17-15-25(19-9-7-18(22)8-10-19)21(27)16-24(17)20(26)11-14-23-12-5-3-2-4-6-13-23/h7-10,17H,2-6,11-16H2,1H3
• InChIKey: BQPRDWXPZCJMKZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(azocan-1-yl)propanoyl]-1-(4-chlorophenyl)-5-methylpiperazin-2-one
• IUPAC传统名: 4-[3-(azocan-1-yl)propanoyl]-1-(4-chlorophenyl)-5-methylpiperazin-2-one
• 别名: 4-[3-(1-azocanyl)propanoyl]-1-(4-chlorophenyl)-5-methyl-2-piperazinone

理论计算性质

JChem

• Acid pKa: 15.291146
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.5456632
• LogD (pH = 7.4): 0.39546505
• Log P: 2.9105246
• 摩尔折射率: 108.4641 cm^3
• 极化性: 42.29084 Å^3
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.32
• LOG S: -5.75
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 4