3-(3,4-dimethylphenyl)-1-[2-(pyrrolidine-1-carbonyl)piperazin-1-yl]propan-1-one

• ChemBase编号: 377177
• 分子式: C20H29N3O2
• 平均质量: 343.46316
• 单一同位素质量: 343.22597718
• SMILES: C1(N(C(=O)CCc2cc(c(cc2)C)C)CCNC1)C(=O)N1CCCC1
• Canonical SMILES: O=C(N1CCNCC1C(=O)N1CCCC1)CCc1ccc(c(c1)C)C
• InChI: InChI=1S/C20H29N3O2/c1-15-5-6-17(13-16(15)2)7-8-19(24)23-12-9-21-14-18(23)20(25)22-10-3-4-11-22/h5-6,13,18,21H,3-4,7-12,14H2,1-2H3
• InChIKey: KPXWSHCQEBIKJW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3,4-dimethylphenyl)-1-[2-(pyrrolidine-1-carbonyl)piperazin-1-yl]propan-1-one
• IUPAC传统名: 3-(3,4-dimethylphenyl)-1-[2-(pyrrolidine-1-carbonyl)piperazin-1-yl]propan-1-one
• 别名: 1-[3-(3,4-dimethylphenyl)propanoyl]-2-(1-pyrrolidinylcarbonyl)piperazine

理论计算性质

JChem

• Acid pKa: 17.851389
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.3505498
• LogD (pH = 7.4): 1.7564706
• Log P: 1.9230332
• 摩尔折射率: 99.4065 cm^3
• 极化性: 38.43979 Å^3
• 极化表面积: 52.65 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: 1
• Log P: 2.53
• LOG S: -3.87
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 4