1-(2-aminoethyl)-N-{1-[(3,5-difluorophenyl)methyl]piperidin-4-yl}-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 332071
• 分子式: C17H22F2N6O
• 平均质量: 364.3929864
• 单一同位素质量: 364.18231579
• SMILES: c1(nnn(c1)CCN)C(=O)NC1CCN(Cc2cc(cc(c2)F)F)CC1
• Canonical SMILES: NCCn1nnc(c1)C(=O)NC1CCN(CC1)Cc1cc(F)cc(c1)F
• InChI: InChI=1S/C17H22F2N6O/c18-13-7-12(8-14(19)9-13)10-24-4-1-15(2-5-24)21-17(26)16-11-25(6-3-20)23-22-16/h7-9,11,15H,1-6,10,20H2,(H,21,26)
• InChIKey: ILLKSXKNPXWDAF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-aminoethyl)-N-{1-[(3,5-difluorophenyl)methyl]piperidin-4-yl}-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-(2-aminoethyl)-N-{1-[(3,5-difluorophenyl)methyl]piperidin-4-yl}-1,2,3-triazole-4-carboxamide
• 别名: 1-(2-aminoethyl)-N-[1-(3,5-difluorobenzyl)piperidin-4-yl]-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.842519
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.850626
• LogD (pH = 7.4): -1.6165496
• Log P: 0.72009605
• 摩尔折射率: 105.3678 cm^3
• 极化性: 35.10768 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: 5
• 质子供体: 2
• Log P: -0.63
• LOG S: -2.63
• 极化表面积: 89.07 Å^2
• 可自由旋转的化学键: 6