1-[(4-methoxy-2,3-dimethylphenyl)methyl]-3-[4-(pyrrolidine-1-carbonyl)-1H-1,2,3-triazol-1-yl]piperidine

• ChemBase编号: 689674
• 分子式: C22H31N5O2
• 平均质量: 397.51384
• 单一同位素质量: 397.24777526
• SMILES: c1(nnn(c1)C1CN(Cc2c(c(c(cc2)OC)C)C)CCC1)C(=O)N1CCCC1
• Canonical SMILES: COc1ccc(c(c1C)C)CN1CCCC(C1)n1nnc(c1)C(=O)N1CCCC1
• InChI: InChI=1S/C22H31N5O2/c1-16-17(2)21(29-3)9-8-18(16)13-25-10-6-7-19(14-25)27-15-20(23-24-27)22(28)26-11-4-5-12-26/h8-9,15,19H,4-7,10-14H2,1-3H3
• InChIKey: SEVCFGRXGCHITB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-methoxy-2,3-dimethylphenyl)methyl]-3-[4-(pyrrolidine-1-carbonyl)-1H-1,2,3-triazol-1-yl]piperidine
• IUPAC传统名: 1-[(4-methoxy-2,3-dimethylphenyl)methyl]-3-[4-(pyrrolidine-1-carbonyl)-1,2,3-triazol-1-yl]piperidine
• 别名: 1-(4-methoxy-2,3-dimethylbenzyl)-3-[4-(1-pyrrolidinylcarbonyl)-1H-1,2,3-triazol-1-yl]piperidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.40384424
• LogD (pH = 7.4): 2.1697838
• Log P: 3.1877239
• 摩尔折射率: 125.7477 cm^3
• 极化性: 43.151154 Å^3
• 极化表面积: 63.49 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: 6
• 质子供体: 0
• Log P: 2.29
• LOG S: -3.66
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 4