1-[1-(diphenylmethyl)-1H-1,2,3-triazole-4-carbonyl]-3-(pyrrolidin-1-ylmethyl)piperidine

• ChemBase编号: 490856
• 分子式: C26H31N5O
• 平均质量: 429.55724
• 单一同位素质量: 429.25286064
• SMILES: c1(nnn(c1)C(c1ccccc1)c1ccccc1)C(=O)N1CC(CN2CCCC2)CCC1
• Canonical SMILES: O=C(c1nnn(c1)C(c1ccccc1)c1ccccc1)N1CCCC(C1)CN1CCCC1
• InChI: InChI=1S/C26H31N5O/c32-26(30-17-9-10-21(19-30)18-29-15-7-8-16-29)24-20-31(28-27-24)25(22-11-3-1-4-12-22)23-13-5-2-6-14-23/h1-6,11-14,20-21,25H,7-10,15-19H2
• InChIKey: AVNQALCVQATHSX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(diphenylmethyl)-1H-1,2,3-triazole-4-carbonyl]-3-(pyrrolidin-1-ylmethyl)piperidine
• IUPAC传统名: 1-[1-(diphenylmethyl)-1,2,3-triazole-4-carbonyl]-3-(pyrrolidin-1-ylmethyl)piperidine
• 别名: 1-{[1-(diphenylmethyl)-1H-1,2,3-triazol-4-yl]carbonyl}-3-(1-pyrrolidinylmethyl)piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.7410713
• LogD (pH = 7.4): 1.953376
• Log P: 4.1475472
• 摩尔折射率: 138.4249 cm^3
• 极化性: 48.533062 Å^3
• 极化表面积: 54.26 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: 0
• Log P: 2.82
• LOG S: -4.96
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 6