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

• ChemBase编号: 574682
• 分子式: C25H23FN4O2
• 平均质量: 430.4741232
• 单一同位素质量: 430.18050422
• SMILES: c1(nnn(c1)Cc1c2c(ccc1)cccc2)C(=O)N1CCC(Oc2c(F)cccc2)CC1
• Canonical SMILES: O=C(c1nnn(c1)Cc1cccc2c1cccc2)N1CCC(CC1)Oc1ccccc1F
• InChI: InChI=1S/C25H23FN4O2/c26-22-10-3-4-11-24(22)32-20-12-14-29(15-13-20)25(31)23-17-30(28-27-23)16-19-8-5-7-18-6-1-2-9-21(18)19/h1-11,17,20H,12-16H2
• InChIKey: SCCTVUVGXTWONP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-fluorophenoxy)-1-[1-(naphthalen-1-ylmethyl)-1H-1,2,3-triazole-4-carbonyl]piperidine
• IUPAC传统名: 4-(2-fluorophenoxy)-1-[1-(naphthalen-1-ylmethyl)-1,2,3-triazole-4-carbonyl]piperidine
• 别名: 4-(2-fluorophenoxy)-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): 4.212936
• LogD (pH = 7.4): 4.212936
• Log P: 4.212936
• 摩尔折射率: 131.0816 cm^3
• 极化性: 46.3553 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: 3.35
• LOG S: -6.09
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 5