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

• ChemBase编号: 336775
• 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(Oc2cc(ccc2)C)CC1
• Canonical SMILES: Cc1cccc(c1)OC1CCN(CC1)C(=O)c1nnn(c1)Cc1cccc2c1cccc2
• InChI: InChI=1S/C26H26N4O2/c1-19-6-4-10-23(16-19)32-22-12-14-29(15-13-22)26(31)25-18-30(28-27-25)17-21-9-5-8-20-7-2-3-11-24(20)21/h2-11,16,18,22H,12-15,17H2,1H3
• InChIKey: NYABDYRNGUTQHP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-methylphenoxy)-1-[1-(naphthalen-1-ylmethyl)-1H-1,2,3-triazole-4-carbonyl]piperidine
• IUPAC传统名: 4-(3-methylphenoxy)-1-[1-(naphthalen-1-ylmethyl)-1,2,3-triazole-4-carbonyl]piperidine
• 别名: 4-(3-methylphenoxy)-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): 4.5836554
• LogD (pH = 7.4): 4.5836554
• Log P: 4.5836554
• 摩尔折射率: 135.9064 cm^3
• 极化性: 48.486244 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: 3.76
• LOG S: -6.04
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 5