1-[(diethylcarbamoyl)methyl]-N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 495364
• 分子式: C18H32N6O3
• 平均质量: 380.48508
• 单一同位素质量: 380.25358891
• SMILES: c1(nnn(c1)CC(=O)N(CC)CC)C(=O)NCC1CCN(CC1)CCOC
• Canonical SMILES: COCCN1CCC(CC1)CNC(=O)c1nnn(c1)CC(=O)N(CC)CC
• InChI: InChI=1S/C18H32N6O3/c1-4-23(5-2)17(25)14-24-13-16(20-21-24)18(26)19-12-15-6-8-22(9-7-15)10-11-27-3/h13,15H,4-12,14H2,1-3H3,(H,19,26)
• InChIKey: JUBXQMQKLBVFRR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(diethylcarbamoyl)methyl]-N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-[(diethylcarbamoyl)methyl]-N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-1,2,3-triazole-4-carboxamide
• 别名: 1-[2-(diethylamino)-2-oxoethyl]-N-{[1-(2-methoxyethyl)-4-piperidinyl]methyl}-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.712001
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.4222898
• LogD (pH = 7.4): -1.8063596
• Log P: -0.24716318
• 摩尔折射率: 115.4315 cm^3
• 极化性: 39.481583 Å^3
• 极化表面积: 92.59 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 0.04
• LOG S: -1.98
• 极化表面积: 92.59 Å^2
• 可自由旋转的化学键: 7