1-[1-(2-cyclohexylacetyl)piperidin-4-yl]-N-cyclopentyl-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 684754
• 分子式: C21H33N5O2
• 平均质量: 387.51902
• 单一同位素质量: 387.26342532
• SMILES: c1(nnn(c1)C1CCN(C(=O)CC2CCCCC2)CC1)C(=O)NC1CCCC1
• Canonical SMILES: O=C(N1CCC(CC1)n1nnc(c1)C(=O)NC1CCCC1)CC1CCCCC1
• InChI: InChI=1S/C21H33N5O2/c27-20(14-16-6-2-1-3-7-16)25-12-10-18(11-13-25)26-15-19(23-24-26)21(28)22-17-8-4-5-9-17/h15-18H,1-14H2,(H,22,28)
• InChIKey: LNMPBFZCQAZJFO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.836162
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3909018
• LogD (pH = 7.4): 2.3908887
• Log P: 2.3909028
• 摩尔折射率: 118.8343 cm^3
• 极化性: 41.29787 Å^3
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.49
• LOG S: -5.8
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 5