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

• ChemBase编号: 612441
• 分子式: C22H31N5O2
• 平均质量: 397.51384
• 单一同位素质量: 397.24777526
• SMILES: c1(nnn(c1)C1CCN(Cc2c(c(c(cc2)OC)C)C)CC1)C(=O)N1CCCC1
• Canonical SMILES: COc1ccc(c(c1C)C)CN1CCC(CC1)n1nnc(c1)C(=O)N1CCCC1
• InChI: InChI=1S/C22H31N5O2/c1-16-17(2)21(29-3)7-6-18(16)14-25-12-8-19(9-13-25)27-15-20(23-24-27)22(28)26-10-4-5-11-26/h6-7,15,19H,4-5,8-14H2,1-3H3
• InChIKey: CGXPLFWVGWSFBG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-methoxy-2,3-dimethylphenyl)methyl]-4-[4-(pyrrolidine-1-carbonyl)-1H-1,2,3-triazol-1-yl]piperidine
• IUPAC传统名: 1-[(4-methoxy-2,3-dimethylphenyl)methyl]-4-[4-(pyrrolidine-1-carbonyl)-1,2,3-triazol-1-yl]piperidine
• 别名: 1-(4-methoxy-2,3-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): -0.2654089
• LogD (pH = 7.4): 1.4516581
• Log P: 2.730321
• 摩尔折射率: 125.9685 cm^3
• 极化性: 43.151207 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: 1.68
• LOG S: -3.66
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 4