1-[1-(diphenylmethyl)-1H-1,2,3-triazole-4-carbonyl]-3-phenylpiperidine

• ChemBase编号: 540455
• 分子式: C27H26N4O
• 平均质量: 422.52154
• 单一同位素质量: 422.21066147
• SMILES: c1(nnn(c1)C(c1ccccc1)c1ccccc1)C(=O)N1CC(c2ccccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1ccccc1)c1nnn(c1)C(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C27H26N4O/c32-27(30-18-10-17-24(19-30)21-11-4-1-5-12-21)25-20-31(29-28-25)26(22-13-6-2-7-14-22)23-15-8-3-9-16-23/h1-9,11-16,20,24,26H,10,17-19H2
• InChIKey: VNDIGANKMFMGOQ-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-phenylpiperidine
• IUPAC传统名: 1-[1-(diphenylmethyl)-1,2,3-triazole-4-carbonyl]-3-phenylpiperidine
• 别名: 1-{[1-(diphenylmethyl)-1H-1,2,3-triazol-4-yl]carbonyl}-3-phenylpiperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 5.5619287
• LogD (pH = 7.4): 5.561929
• Log P: 5.561929
• 摩尔折射率: 137.4222 cm^3
• 极化性: 48.13306 Å^3
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.26
• LOG S: -7.2
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 5