benzyl 3-({[(1-methyl-1H-1,2,3-triazol-4-yl)carbamoyl]amino}methyl)piperidine-1-carboxylate

• ChemBase编号: 668746
• 分子式: C18H24N6O3
• 平均质量: 372.42156
• 单一同位素质量: 372.19098866
• SMILES: c1(nnn(c1)C)NC(=O)NCC1CN(C(=O)OCc2ccccc2)CCC1
• Canonical SMILES: O=C(Nc1nnn(c1)C)NCC1CCCN(C1)C(=O)OCc1ccccc1
• InChI: InChI=1S/C18H24N6O3/c1-23-12-16(21-22-23)20-17(25)19-10-15-8-5-9-24(11-15)18(26)27-13-14-6-3-2-4-7-14/h2-4,6-7,12,15H,5,8-11,13H2,1H3,(H2,19,20,25)
• InChIKey: TZJUODNTAQLOQF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: benzyl 3-({[(1-methyl-1H-1,2,3-triazol-4-yl)carbamoyl]amino}methyl)piperidine-1-carboxylate
• IUPAC传统名: benzyl 3-({[(1-methyl-1,2,3-triazol-4-yl)carbamoyl]amino}methyl)piperidine-1-carboxylate
• 别名: benzyl 3-[({[(1-methyl-1H-1,2,3-triazol-4-yl)amino]carbonyl}amino)methyl]piperidine-1-carboxylate

理论计算性质

JChem

• Acid pKa: 10.926249
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.8421489
• LogD (pH = 7.4): 1.8420278
• Log P: 1.8421507
• 摩尔折射率: 112.746 cm^3
• 极化性: 37.757343 Å^3
• 极化表面积: 101.38 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: 5
• 质子供体: 2
• Log P: 0.68
• LOG S: -2.5
• 极化表面积: 101.38 Å^2
• 可自由旋转的化学键: 6