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

• ChemBase编号: 724600
• 分子式: C21H29N5O3
• 平均质量: 399.48666
• 单一同位素质量: 399.22703981
• SMILES: c1(nnn(c1)C1CN(Cc2ccc(C(=O)OC)cc2)CCC1)C(=O)N(CC)CC
• Canonical SMILES: CCN(C(=O)c1nnn(c1)C1CCCN(C1)Cc1ccc(cc1)C(=O)OC)CC
• InChI: InChI=1S/C21H29N5O3/c1-4-25(5-2)20(27)19-15-26(23-22-19)18-7-6-12-24(14-18)13-16-8-10-17(11-9-16)21(28)29-3/h8-11,15,18H,4-7,12-14H2,1-3H3
• InChIKey: MZKJMGICOIFGNX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-({3-[4-(diethylcarbamoyl)-1H-1,2,3-triazol-1-yl]piperidin-1-yl}methyl)benzoate
• IUPAC传统名: methyl 4-({3-[4-(diethylcarbamoyl)-1,2,3-triazol-1-yl]piperidin-1-yl}methyl)benzoate
• 别名: methyl 4-[(3-{4-[(diethylamino)carbonyl]-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): 0.23763524
• LogD (pH = 7.4): 1.9913821
• Log P: 2.6298478
• 摩尔折射率: 123.1836 cm^3
• 极化性: 42.26637 Å^3
• 极化表面积: 80.56 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 3.07
• LOG S: -3.1
• 极化表面积: 80.56 Å^2
• 可自由旋转的化学键: 5