3-methyl-1-{1-[1-(3-phenylpropyl)-1H-1,2,3-triazole-4-carbonyl]piperidin-3-yl}butan-1-one

• ChemBase编号: 752355
• 分子式: C22H30N4O2
• 平均质量: 382.4992
• 单一同位素质量: 382.23687622
• SMILES: c1(nnn(c1)CCCc1ccccc1)C(=O)N1CC(C(=O)CC(C)C)CCC1
• Canonical SMILES: CC(CC(=O)C1CCCN(C1)C(=O)c1nnn(c1)CCCc1ccccc1)C
• InChI: InChI=1S/C22H30N4O2/c1-17(2)14-21(27)19-11-7-12-25(15-19)22(28)20-16-26(24-23-20)13-6-10-18-8-4-3-5-9-18/h3-5,8-9,16-17,19H,6-7,10-15H2,1-2H3
• InChIKey: ILTQJAZILMJELU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-1-{1-[1-(3-phenylpropyl)-1H-1,2,3-triazole-4-carbonyl]piperidin-3-yl}butan-1-one
• IUPAC传统名: 3-methyl-1-{1-[1-(3-phenylpropyl)-1,2,3-triazole-4-carbonyl]piperidin-3-yl}butan-1-one
• 别名: 3-methyl-1-(1-{[1-(3-phenylpropyl)-1H-1,2,3-triazol-4-yl]carbonyl}-3-piperidinyl)-1-butanone

理论计算性质

JChem

• Acid pKa: 19.999786
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.152543
• LogD (pH = 7.4): 4.152543
• Log P: 4.152543
• 摩尔折射率: 121.3423 cm^3
• 极化性: 41.826862 Å^3
• 极化表面积: 68.09 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: 5
• 质子供体: 0
• Log P: 3.06
• LOG S: -5.06
• 极化表面积: 68.09 Å^2
• 可自由旋转的化学键: 7