2-(3-methoxyphenyl)-1-[1-(naphthalen-1-ylmethyl)-1H-1,2,3-triazole-4-carbonyl]piperidine

• ChemBase编号: 708815
• 分子式: C26H26N4O2
• 平均质量: 426.51024
• 单一同位素质量: 426.20557609
• SMILES: c1(C(=O)N2C(c3cc(OC)ccc3)CCCC2)nnn(c1)Cc1c2c(ccc1)cccc2
• Canonical SMILES: COc1cccc(c1)C1CCCCN1C(=O)c1nnn(c1)Cc1cccc2c1cccc2
• InChI: InChI=1S/C26H26N4O2/c1-32-22-12-7-10-20(16-22)25-14-4-5-15-30(25)26(31)24-18-29(28-27-24)17-21-11-6-9-19-8-2-3-13-23(19)21/h2-3,6-13,16,18,25H,4-5,14-15,17H2,1H3
• InChIKey: HZWVJYCOXNDEEY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.8949575
• LogD (pH = 7.4): 4.8949575
• Log P: 4.8949575
• 摩尔折射率: 135.769 cm^3
• 极化性: 48.559704 Å^3
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.62
• LOG S: -5.63
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 4