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

• ChemBase编号: 494702
• 分子式: C22H31N5O3
• 平均质量: 413.51324
• 单一同位素质量: 413.24268988
• SMILES: c1(nnn(c1)CC1CN(Cc2ccc(C(=O)OC)cc2)CCC1)C(=O)N(CC)CC
• Canonical SMILES: CCN(C(=O)c1nnn(c1)CC1CCCN(C1)Cc1ccc(cc1)C(=O)OC)CC
• InChI: InChI=1S/C22H31N5O3/c1-4-26(5-2)21(28)20-16-27(24-23-20)15-18-7-6-12-25(14-18)13-17-8-10-19(11-9-17)22(29)30-3/h8-11,16,18H,4-7,12-15H2,1-3H3
• InChIKey: ORPFGPKBFNDKNV-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]methyl}piperidin-1-yl)methyl]benzoate
• IUPAC传统名: methyl 4-[(3-{[4-(diethylcarbamoyl)-1,2,3-triazol-1-yl]methyl}piperidin-1-yl)methyl]benzoate
• 别名: methyl 4-{[3-({4-[(diethylamino)carbonyl]-1H-1,2,3-triazol-1-yl}methyl)-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): -0.27791992
• LogD (pH = 7.4): 1.4536937
• Log P: 2.6746023
• 摩尔折射率: 128.1236 cm^3
• 极化性: 44.10356 Å^3
• 极化表面积: 80.56 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 3.54
• LOG S: -3.16
• 极化表面积: 80.56 Å^2
• 可自由旋转的化学键: 6