methyl 4-({3-[4-(piperidine-1-carbonyl)-1H-1,2,3-triazol-1-yl]piperidin-1-yl}methyl)benzoate

• ChemBase编号: 858839
• 分子式: C22H29N5O3
• 平均质量: 411.49736
• 单一同位素质量: 411.22703981
• SMILES: c1(nnn(c1)C1CN(Cc2ccc(C(=O)OC)cc2)CCC1)C(=O)N1CCCCC1
• Canonical SMILES: COC(=O)c1ccc(cc1)CN1CCCC(C1)n1nnc(c1)C(=O)N1CCCCC1
• InChI: InChI=1S/C22H29N5O3/c1-30-22(29)18-9-7-17(8-10-18)14-25-11-5-6-19(15-25)27-16-20(23-24-27)21(28)26-12-3-2-4-13-26/h7-10,16,19H,2-6,11-15H2,1H3
• InChIKey: WNLXCKVPCAMHAM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-({3-[4-(piperidine-1-carbonyl)-1H-1,2,3-triazol-1-yl]piperidin-1-yl}methyl)benzoate
• IUPAC传统名: methyl 4-({3-[4-(piperidine-1-carbonyl)-1,2,3-triazol-1-yl]piperidin-1-yl}methyl)benzoate
• 别名: methyl 4-({3-[4-(1-piperidinylcarbonyl)-1H-1,2,3-triazol-1-yl]-1-piperidinyl}methyl)benzoate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.37441313
• LogD (pH = 7.4): 2.1281555
• Log P: 2.766598
• 摩尔折射率: 125.8284 cm^3
• 极化性: 43.38166 Å^3
• 极化表面积: 80.56 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 2.0
• LOG S: -3.64
• 极化表面积: 80.56 Å^2
• 可自由旋转的化学键: 5