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

• ChemBase编号: 630708
• 分子式: C24H25FN4O3
• 平均质量: 436.4787032
• 单一同位素质量: 436.1910689
• SMILES: c1(nnn(c1)CC1Oc2c(OC1)cccc2)C(=O)N1CCC(Cc2c(F)cccc2)CC1
• Canonical SMILES: O=C(c1nnn(c1)CC1COc2c(O1)cccc2)N1CCC(CC1)Cc1ccccc1F
• InChI: InChI=1S/C24H25FN4O3/c25-20-6-2-1-5-18(20)13-17-9-11-28(12-10-17)24(30)21-15-29(27-26-21)14-19-16-31-22-7-3-4-8-23(22)32-19/h1-8,15,17,19H,9-14,16H2
• InChIKey: NFKLRGZQFRLCIZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-1H-1,2,3-triazole-4-carbonyl]-4-[(2-fluorophenyl)methyl]piperidine
• IUPAC传统名: 1-[1-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-1,2,3-triazole-4-carbonyl]-4-[(2-fluorophenyl)methyl]piperidine
• 别名: 1-{[1-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-1H-1,2,3-triazol-4-yl]carbonyl}-4-(2-fluorobenzyl)piperidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.9371529
• LogD (pH = 7.4): 3.937153
• Log P: 3.937153
• 摩尔折射率: 128.1378 cm^3
• 极化性: 44.311752 Å^3
• 极化表面积: 69.48 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: 6
• 质子供体: 0
• Log P: 3.44
• LOG S: -5.61
• 极化表面积: 69.48 Å^2
• 可自由旋转的化学键: 5