4-(4-{1-[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl]-1H-imidazol-2-yl}-1H-1,2,3-triazol-1-yl)piperidine

• ChemBase编号: 666544
• 分子式: C18H24N8O
• 平均质量: 368.43616
• 单一同位素质量: 368.20730743
• SMILES: c1(c2n(Cc3nc(on3)C3CCCC3)ccn2)nnn(c1)C1CCNCC1
• Canonical SMILES: N1CCC(CC1)n1nnc(c1)c1nccn1Cc1noc(n1)C1CCCC1
• InChI: InChI=1S/C18H24N8O/c1-2-4-13(3-1)18-21-16(23-27-18)12-25-10-9-20-17(25)15-11-26(24-22-15)14-5-7-19-8-6-14/h9-11,13-14,19H,1-8,12H2
• InChIKey: NPCGGUXIWNNCQP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-{1-[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl]-1H-imidazol-2-yl}-1H-1,2,3-triazol-1-yl)piperidine
• IUPAC传统名: 4-(4-{1-[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl]imidazol-2-yl}-1,2,3-triazol-1-yl)piperidine
• 别名: 4-(4-{1-[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl]-1H-imidazol-2-yl}-1H-1,2,3-triazol-1-yl)piperidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.6669389
• LogD (pH = 7.4): -0.8983228
• Log P: 1.7372304
• 摩尔折射率: 121.8372 cm^3
• 极化性: 38.177914 Å^3
• 极化表面积: 99.48 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: 7
• 质子供体: 1
• Log P: 0.29
• LOG S: -2.44
• 极化表面积: 99.48 Å^2
• 可自由旋转的化学键: 5