4-[(2-fluorophenyl)methyl]-1-[1-(oxolan-2-ylmethyl)-1H-1,2,3-triazole-4-carbonyl]piperidine

• ChemBase编号: 625072
• 分子式: C20H25FN4O2
• 平均质量: 372.4365032
• 单一同位素质量: 372.19615428
• SMILES: c1(nnn(c1)CC1OCCC1)C(=O)N1CCC(Cc2c(F)cccc2)CC1
• Canonical SMILES: O=C(c1nnn(c1)CC1CCCO1)N1CCC(CC1)Cc1ccccc1F
• InChI: InChI=1S/C20H25FN4O2/c21-18-6-2-1-4-16(18)12-15-7-9-24(10-8-15)20(26)19-14-25(23-22-19)13-17-5-3-11-27-17/h1-2,4,6,14-15,17H,3,5,7-13H2
• InChIKey: JVJFTZVCVJKMPB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2-fluorophenyl)methyl]-1-[1-(oxolan-2-ylmethyl)-1H-1,2,3-triazole-4-carbonyl]piperidine
• IUPAC传统名: 4-[(2-fluorophenyl)methyl]-1-[1-(oxolan-2-ylmethyl)-1,2,3-triazole-4-carbonyl]piperidine
• 别名: 4-(2-fluorobenzyl)-1-{[1-(tetrahydro-2-furanylmethyl)-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): 2.9811215
• LogD (pH = 7.4): 2.9811215
• Log P: 2.9811215
• 摩尔折射率: 111.6759 cm^3
• 极化性: 37.745663 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: 2.07
• LOG S: -4.33
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 5