1-[(4-methoxy-2,5-dimethylphenyl)methyl]-4-[4-(pyrrolidine-1-carbonyl)-1H-1,2,3-triazol-1-yl]piperidine

• ChemBase编号: 718001
• 分子式: C22H31N5O2
• 平均质量: 397.51384
• 单一同位素质量: 397.24777526
• SMILES: c1(nnn(c1)C1CCN(Cc2cc(c(cc2C)OC)C)CC1)C(=O)N1CCCC1
• Canonical SMILES: COc1cc(C)c(cc1C)CN1CCC(CC1)n1nnc(c1)C(=O)N1CCCC1
• InChI: InChI=1S/C22H31N5O2/c1-16-13-21(29-3)17(2)12-18(16)14-25-10-6-19(7-11-25)27-15-20(23-24-27)22(28)26-8-4-5-9-26/h12-13,15,19H,4-11,14H2,1-3H3
• InChIKey: WQAMCZMAEFHVOL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-methoxy-2,5-dimethylphenyl)methyl]-4-[4-(pyrrolidine-1-carbonyl)-1H-1,2,3-triazol-1-yl]piperidine
• IUPAC传统名: 1-[(4-methoxy-2,5-dimethylphenyl)methyl]-4-[4-(pyrrolidine-1-carbonyl)-1,2,3-triazol-1-yl]piperidine
• 别名: 1-(4-methoxy-2,5-dimethylbenzyl)-4-[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): -0.2630128
• LogD (pH = 7.4): 1.454937
• Log P: 2.730321
• 摩尔折射率: 125.9685 cm^3
• 极化性: 43.15097 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: 1.73
• LOG S: -3.92
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 4