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

• ChemBase编号: 357383
• 分子式: C20H34N6O2
• 平均质量: 390.52296
• 单一同位素质量: 390.27432436
• SMILES: c1(nnn(c1)CC(=O)N(CC)CC)C(=O)NCC1(N2CCCCC2)CCCC1
• Canonical SMILES: CCN(C(=O)Cn1nnc(c1)C(=O)NCC1(CCCC1)N1CCCCC1)CC
• InChI: InChI=1S/C20H34N6O2/c1-3-24(4-2)18(27)15-26-14-17(22-23-26)19(28)21-16-20(10-6-7-11-20)25-12-8-5-9-13-25/h14H,3-13,15-16H2,1-2H3,(H,21,28)
• InChIKey: NMCCTJNOYJGFGD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.691939
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.7404156
• LogD (pH = 7.4): -0.14645344
• Log P: 1.4598867
• 摩尔折射率: 120.5828 cm^3
• 极化性: 41.711426 Å^3
• 极化表面积: 83.36 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.43
• LOG S: -3.4
• 极化表面积: 83.36 Å^2
• 可自由旋转的化学键: 6