1-{1-[(2,6-difluorophenyl)methyl]-1H-1,2,3-triazole-4-carbonyl}-4-(pyrrolidin-1-yl)piperidine

• ChemBase编号: 316982
• 分子式: C19H23F2N5O
• 平均质量: 375.4156264
• 单一同位素质量: 375.18706682
• SMILES: c1(nnn(c1)Cc1c(F)cccc1F)C(=O)N1CCC(N2CCCC2)CC1
• Canonical SMILES: O=C(c1nnn(c1)Cc1c(F)cccc1F)N1CCC(CC1)N1CCCC1
• InChI: InChI=1S/C19H23F2N5O/c20-16-4-3-5-17(21)15(16)12-26-13-18(22-23-26)19(27)25-10-6-14(7-11-25)24-8-1-2-9-24/h3-5,13-14H,1-2,6-12H2
• InChIKey: OEXOTRWAWXZJAS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[(2,6-difluorophenyl)methyl]-1H-1,2,3-triazole-4-carbonyl}-4-(pyrrolidin-1-yl)piperidine
• IUPAC传统名: 1-{1-[(2,6-difluorophenyl)methyl]-1,2,3-triazole-4-carbonyl}-4-(pyrrolidin-1-yl)piperidine
• 别名: 1-{[1-(2,6-difluorobenzyl)-1H-1,2,3-triazol-4-yl]carbonyl}-4-(1-pyrrolidinyl)piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.2596298
• LogD (pH = 7.4): -0.04621099
• Log P: 2.1465533
• 摩尔折射率: 109.8557 cm^3
• 极化性: 36.524353 Å^3
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.05
• LOG S: -2.96
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 4