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

• ChemBase编号: 758645
• 分子式: C17H25N7O
• 平均质量: 343.4267
• 单一同位素质量: 343.21205846
• SMILES: c1(nnn(c1)CCN)C(=O)NCC(N1CCCCC1)c1cnccc1
• Canonical SMILES: NCCn1nnc(c1)C(=O)NCC(c1cccnc1)N1CCCCC1
• InChI: InChI=1S/C17H25N7O/c18-6-10-24-13-15(21-22-24)17(25)20-12-16(14-5-4-7-19-11-14)23-8-2-1-3-9-23/h4-5,7,11,13,16H,1-3,6,8-10,12,18H2,(H,20,25)
• InChIKey: VDIVTQNYWUGDSI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.709184
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -4.8084865
• LogD (pH = 7.4): -2.3710403
• Log P: 0.11899132
• 摩尔折射率: 107.1583 cm^3
• 极化性: 36.624863 Å^3
• 极化表面积: 101.96 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: 6
• 质子供体: 2
• Log P: -1.6
• LOG S: -0.35
• 极化表面积: 101.96 Å^2
• 可自由旋转的化学键: 7