2-{4-[1-(3,5-dimethylphenyl)piperidin-4-yl]piperazin-1-yl}pyrimidine

• ChemBase编号: 741718
• 分子式: C21H29N5
• 平均质量: 351.48846
• 单一同位素质量: 351.24229595
• SMILES: c1(N2CCN(C3CCN(c4cc(cc(c4)C)C)CC3)CC2)ncccn1
• Canonical SMILES: Cc1cc(C)cc(c1)N1CCC(CC1)N1CCN(CC1)c1ncccn1
• InChI: InChI=1S/C21H29N5/c1-17-14-18(2)16-20(15-17)24-8-4-19(5-9-24)25-10-12-26(13-11-25)21-22-6-3-7-23-21/h3,6-7,14-16,19H,4-5,8-13H2,1-2H3
• InChIKey: KMALOIDNLLWTCD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[1-(3,5-dimethylphenyl)piperidin-4-yl]piperazin-1-yl}pyrimidine
• IUPAC传统名: 2-{4-[1-(3,5-dimethylphenyl)piperidin-4-yl]piperazin-1-yl}pyrimidine
• 别名: 2-{4-[1-(3,5-dimethylphenyl)piperidin-4-yl]piperazin-1-yl}pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.1575557
• LogD (pH = 7.4): 2.9377286
• Log P: 3.628454
• 摩尔折射率: 109.179 cm^3
• 极化性: 40.595417 Å^3
• 极化表面积: 35.5 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.9
• LOG S: -3.23
• 极化表面积: 35.5 Å^2
• 可自由旋转的化学键: 3