1-(2-aminoethyl)-N-[2-(4-phenylpiperidin-1-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 724820
• 分子式: C18H26N6O
• 平均质量: 342.43864
• 单一同位素质量: 342.21680948
• SMILES: c1(nnn(c1)CCN)C(=O)NCCN1CCC(CC1)c1ccccc1
• Canonical SMILES: NCCn1nnc(c1)C(=O)NCCN1CCC(CC1)c1ccccc1
• InChI: InChI=1S/C18H26N6O/c19-8-12-24-14-17(21-22-24)18(25)20-9-13-23-10-6-16(7-11-23)15-4-2-1-3-5-15/h1-5,14,16H,6-13,19H2,(H,20,25)
• InChIKey: DLUDGKXBNNKCTI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-aminoethyl)-N-[2-(4-phenylpiperidin-1-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-(2-aminoethyl)-N-[2-(4-phenylpiperidin-1-yl)ethyl]-1,2,3-triazole-4-carboxamide
• 别名: 1-(2-aminoethyl)-N-[2-(4-phenylpiperidin-1-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.71736
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.464147
• LogD (pH = 7.4): -1.8755786
• Log P: 0.97324663
• 摩尔折射率: 109.676 cm^3
• 极化性: 37.439407 Å^3
• 极化表面积: 89.07 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.36
• LOG S: -2.7
• 极化表面积: 89.07 Å^2
• 可自由旋转的化学键: 7