1-[1-(3-aminopropyl)-1H-1,2,3-triazole-4-carbonyl]-N-(3,4-difluorophenyl)piperidin-3-amine

• ChemBase编号: 629976
• 分子式: C17H22F2N6O
• 平均质量: 364.3929864
• 单一同位素质量: 364.18231579
• SMILES: c1(nnn(c1)CCCN)C(=O)N1CC(Nc2cc(c(cc2)F)F)CCC1
• Canonical SMILES: NCCCn1nnc(c1)C(=O)N1CCCC(C1)Nc1ccc(c(c1)F)F
• InChI: InChI=1S/C17H22F2N6O/c18-14-5-4-12(9-15(14)19)21-13-3-1-7-24(10-13)17(26)16-11-25(23-22-16)8-2-6-20/h4-5,9,11,13,21H,1-3,6-8,10,20H2
• InChIKey: HVLILOCTTOXTPD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(3-aminopropyl)-1H-1,2,3-triazole-4-carbonyl]-N-(3,4-difluorophenyl)piperidin-3-amine
• IUPAC传统名: 1-[1-(3-aminopropyl)-1,2,3-triazole-4-carbonyl]-N-(3,4-difluorophenyl)piperidin-3-amine
• 别名: 1-{[1-(3-aminopropyl)-1H-1,2,3-triazol-4-yl]carbonyl}-N-(3,4-difluorophenyl)-3-piperidinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.0460033
• LogD (pH = 7.4): -1.6725222
• Log P: 0.9925161
• 摩尔折射率: 106.5602 cm^3
• 极化性: 34.746914 Å^3
• 极化表面积: 89.07 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.0
• LOG S: -3.17
• 极化表面积: 89.07 Å^2
• 可自由旋转的化学键: 6