3-cyclopropyl-1-{4-[4-(1-hydroxycyclopentyl)-1H-1,2,3-triazol-1-yl]piperidin-1-yl}propan-1-one

• ChemBase编号: 468980
• 分子式: C18H28N4O2
• 平均质量: 332.44052
• 单一同位素质量: 332.22122616
• SMILES: c1(nnn(c1)C1CCN(C(=O)CCC2CC2)CC1)C1(O)CCCC1
• Canonical SMILES: O=C(N1CCC(CC1)n1nnc(c1)C1(O)CCCC1)CCC1CC1
• InChI: InChI=1S/C18H28N4O2/c23-17(6-5-14-3-4-14)21-11-7-15(8-12-21)22-13-16(19-20-22)18(24)9-1-2-10-18/h13-15,24H,1-12H2
• InChIKey: FMMAPQQISIOPIP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclopropyl-1-{4-[4-(1-hydroxycyclopentyl)-1H-1,2,3-triazol-1-yl]piperidin-1-yl}propan-1-one
• IUPAC传统名: 3-cyclopropyl-1-{4-[4-(1-hydroxycyclopentyl)-1,2,3-triazol-1-yl]piperidin-1-yl}propan-1-one
• 别名: 1-{1-[1-(3-cyclopropylpropanoyl)piperidin-4-yl]-1H-1,2,3-triazol-4-yl}cyclopentanol

理论计算性质

JChem

• Acid pKa: 13.222211
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5838667
• LogD (pH = 7.4): 1.5838673
• Log P: 1.583868
• 摩尔折射率: 102.3627 cm^3
• 极化性: 35.382122 Å^3
• 极化表面积: 71.25 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: 4
• 质子供体: 1
• Log P: 0.05
• LOG S: -2.98
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 5