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

• ChemBase编号: 775031
• 分子式: C18H34N6O
• 平均质量: 350.50216
• 单一同位素质量: 350.27940974
• SMILES: c1(nnn(c1)C1CCN(CC1)CC(CC)CC)C(=O)NCCN(C)C
• Canonical SMILES: CCC(CN1CCC(CC1)n1nnc(c1)C(=O)NCCN(C)C)CC
• InChI: InChI=1S/C18H34N6O/c1-5-15(6-2)13-23-10-7-16(8-11-23)24-14-17(20-21-24)18(25)19-9-12-22(3)4/h14-16H,5-13H2,1-4H3,(H,19,25)
• InChIKey: XDENHZAIZIHPED-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.716057
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.680397
• LogD (pH = 7.4): -1.9591938
• Log P: 1.5553516
• 摩尔折射率: 113.3379 cm^3
• 极化性: 38.972355 Å^3
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.71
• LOG S: -2.5
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 6