1-[(3,4-difluorophenyl)methyl]-3-[4-(pyrrolidine-1-carbonyl)-1H-1,2,3-triazol-1-yl]piperidine

• ChemBase编号: 715538
• 分子式: C19H23F2N5O
• 平均质量: 375.4156264
• 单一同位素质量: 375.18706682
• SMILES: c1(nnn(c1)C1CN(Cc2cc(c(cc2)F)F)CCC1)C(=O)N1CCCC1
• Canonical SMILES: O=C(c1nnn(c1)C1CCCN(C1)Cc1ccc(c(c1)F)F)N1CCCC1
• InChI: InChI=1S/C19H23F2N5O/c20-16-6-5-14(10-17(16)21)11-24-7-3-4-15(12-24)26-13-18(22-23-26)19(27)25-8-1-2-9-25/h5-6,10,13,15H,1-4,7-9,11-12H2
• InChIKey: YFASBIPVOXWJLE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3,4-difluorophenyl)methyl]-3-[4-(pyrrolidine-1-carbonyl)-1H-1,2,3-triazol-1-yl]piperidine
• IUPAC传统名: 1-[(3,4-difluorophenyl)methyl]-3-[4-(pyrrolidine-1-carbonyl)-1,2,3-triazol-1-yl]piperidine
• 别名: 1-(3,4-difluorobenzyl)-3-[4-(1-pyrrolidinylcarbonyl)-1H-1,2,3-triazol-1-yl]piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.0397158
• LogD (pH = 7.4): 2.4413843
• Log P: 2.6039562
• 摩尔折射率: 109.6349 cm^3
• 极化性: 36.51818 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: 1.69
• LOG S: -3.73
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 4