2-{4-[4-(3,4-difluorobenzoyl)piperidine-1-carbonyl]-1H-1,2,3-triazol-1-yl}ethan-1-amine

• ChemBase编号: 670040
• 分子式: C17H19F2N5O2
• 平均质量: 363.3618664
• 单一同位素质量: 363.15068131
• SMILES: c1(nnn(c1)CCN)C(=O)N1CCC(C(=O)c2cc(c(cc2)F)F)CC1
• Canonical SMILES: NCCn1nnc(c1)C(=O)N1CCC(CC1)C(=O)c1ccc(c(c1)F)F
• InChI: InChI=1S/C17H19F2N5O2/c18-13-2-1-12(9-14(13)19)16(25)11-3-6-23(7-4-11)17(26)15-10-24(8-5-20)22-21-15/h1-2,9-11H,3-8,20H2
• InChIKey: ZZNBMRXBFBAYQE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[4-(3,4-difluorobenzoyl)piperidine-1-carbonyl]-1H-1,2,3-triazol-1-yl}ethan-1-amine
• IUPAC传统名: 2-{4-[4-(3,4-difluorobenzoyl)piperidine-1-carbonyl]-1,2,3-triazol-1-yl}ethanamine
• 别名: (1-{[1-(2-aminoethyl)-1H-1,2,3-triazol-4-yl]carbonyl}piperidin-4-yl)(3,4-difluorophenyl)methanone

理论计算性质

JChem

• Acid pKa: 16.146374
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.9801534
• LogD (pH = 7.4): -1.1524087
• Log P: 1.0198425
• 摩尔折射率: 102.3998 cm^3
• 极化性: 33.705532 Å^3
• 极化表面积: 94.11 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: 1
• Log P: -0.79
• LOG S: -2.48
• 极化表面积: 94.11 Å^2
• 可自由旋转的化学键: 5