(2R,6S)-4-(1-{1-[(2,6-difluorophenyl)methyl]-1H-1,2,3-triazole-4-carbonyl}piperidin-4-yl)-2,6-dimethylmorpholine

• ChemBase编号: 619106
• 分子式: C21H27F2N5O2
• 平均质量: 419.4681864
• 单一同位素质量: 419.21328157
• SMILES: c1(nnn(c1)Cc1c(F)cccc1F)C(=O)N1CCC(N2C[C@@H](O[C@@H](C2)C)C)CC1
• Canonical SMILES: C[C@@H]1O[C@H](C)CN(C1)C1CCN(CC1)C(=O)c1nnn(c1)Cc1c(F)cccc1F
• InChI: InChI=1S/C21H27F2N5O2/c1-14-10-27(11-15(2)30-14)16-6-8-26(9-7-16)21(29)20-13-28(25-24-20)12-17-18(22)4-3-5-19(17)23/h3-5,13-16H,6-12H2,1-2H3/t14-,15+
• InChIKey: GSUIVXFIIVUUPJ-GASCZTMLSA-N

名称和登记号

名称

• IUPAC标准名: (2R,6S)-4-(1-{1-[(2,6-difluorophenyl)methyl]-1H-1,2,3-triazole-4-carbonyl}piperidin-4-yl)-2,6-dimethylmorpholine
• IUPAC传统名: (2R,6S)-4-(1-{1-[(2,6-difluorophenyl)methyl]-1,2,3-triazole-4-carbonyl}piperidin-4-yl)-2,6-dimethylmorpholine
• 别名: (2R*,6S*)-4-(1-{[1-(2,6-difluorobenzyl)-1H-1,2,3-triazol-4-yl]carbonyl}-4-piperidinyl)-2,6-dimethylmorpholine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.0028890187
• LogD (pH = 7.4): 1.7449746
• Log P: 2.3554056
• 摩尔折射率: 120.2268 cm^3
• 极化性: 40.917286 Å^3
• 极化表面积: 63.49 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: 6
• 质子供体: 0
• Log P: 1.31
• LOG S: -3.32
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 4