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

• ChemBase编号: 517424
• 分子式: C18H30N4O2
• 平均质量: 334.4564
• 单一同位素质量: 334.23687622
• SMILES: c1(nnn(c1)C1CCN(C(=O)CC(C)(C)C)CC1)C1(O)CCCC1
• Canonical SMILES: O=C(N1CCC(CC1)n1nnc(c1)C1(O)CCCC1)CC(C)(C)C
• InChI: InChI=1S/C18H30N4O2/c1-17(2,3)12-16(23)21-10-6-14(7-11-21)22-13-15(19-20-22)18(24)8-4-5-9-18/h13-14,24H,4-12H2,1-3H3
• InChIKey: DEAFVNOZDNNBMI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[4-(1-hydroxycyclopentyl)-1H-1,2,3-triazol-1-yl]piperidin-1-yl}-3,3-dimethylbutan-1-one
• IUPAC传统名: 1-{4-[4-(1-hydroxycyclopentyl)-1,2,3-triazol-1-yl]piperidin-1-yl}-3,3-dimethylbutan-1-one
• 别名: 1-{1-[1-(3,3-dimethylbutanoyl)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): 1.9030712
• LogD (pH = 7.4): 1.9030716
• Log P: 1.9030724
• 摩尔折射率: 104.039 cm^3
• 极化性: 36.103455 Å^3
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.41
• LOG S: -1.99
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 4