methyl 3-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]piperidine-1-carboxylate

• ChemBase编号: 747940
• 分子式: C21H31N3O3
• 平均质量: 373.48914
• 单一同位素质量: 373.23654187
• SMILES: N1(C(=O)OC)CC(CCC(=O)N2CCN(Cc3ccccc3)CC2)CCC1
• Canonical SMILES: COC(=O)N1CCCC(C1)CCC(=O)N1CCN(CC1)Cc1ccccc1
• InChI: InChI=1S/C21H31N3O3/c1-27-21(26)24-11-5-8-19(17-24)9-10-20(25)23-14-12-22(13-15-23)16-18-6-3-2-4-7-18/h2-4,6-7,19H,5,8-17H2,1H3
• InChIKey: BJJLFYZOVLUZTM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]piperidine-1-carboxylate
• IUPAC传统名: methyl 3-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]piperidine-1-carboxylate
• 别名: methyl 3-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]piperidine-1-carboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.41977286
• LogD (pH = 7.4): 1.8536253
• Log P: 2.0325916
• 摩尔折射率: 105.6422 cm^3
• 极化性: 41.12903 Å^3
• 极化表面积: 53.09 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: 4
• 质子供体: 0
• Log P: 1.89
• LOG S: -3.54
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 6