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

• ChemBase编号: 372901
• 分子式: C26H26N4O2
• 平均质量: 426.51024
• 单一同位素质量: 426.20557609
• SMILES: c1(nnn(c1)Cc1c2c(ccc1)cccc2)C(=O)N1CCC(CC1)OCc1ccccc1
• Canonical SMILES: O=C(c1nnn(c1)Cc1cccc2c1cccc2)N1CCC(CC1)OCc1ccccc1
• InChI: InChI=1S/C26H26N4O2/c31-26(29-15-13-23(14-16-29)32-19-20-7-2-1-3-8-20)25-18-30(28-27-25)17-22-11-6-10-21-9-4-5-12-24(21)22/h1-12,18,23H,13-17,19H2
• InChIKey: NMUKZTVVESAPCE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(benzyloxy)-1-[1-(naphthalen-1-ylmethyl)-1H-1,2,3-triazole-4-carbonyl]piperidine
• IUPAC传统名: 4-(benzyloxy)-1-[1-(naphthalen-1-ylmethyl)-1,2,3-triazole-4-carbonyl]piperidine
• 别名: 4-(benzyloxy)-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): 4.1036816
• LogD (pH = 7.4): 4.103682
• Log P: 4.103682
• 摩尔折射率: 135.9691 cm^3
• 极化性: 48.57583 Å^3
• 极化表面积: 60.25 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: 3.12
• LOG S: -5.64
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 6