1-cyclopentanecarbonyl-3-[5-(1H-imidazol-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]piperidine

• ChemBase编号: 767482
• 分子式: C18H26N6O
• 平均质量: 342.43864
• 单一同位素质量: 342.21680948
• SMILES: n1(c(nnc1Cn1cncc1)C1CN(C(=O)C2CCCC2)CCC1)C
• Canonical SMILES: O=C(N1CCCC(C1)c1nnc(n1C)Cn1cncc1)C1CCCC1
• InChI: InChI=1S/C18H26N6O/c1-22-16(12-23-10-8-19-13-23)20-21-17(22)15-7-4-9-24(11-15)18(25)14-5-2-3-6-14/h8,10,13-15H,2-7,9,11-12H2,1H3
• InChIKey: SCFDNCMPZNFLEW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentanecarbonyl-3-[5-(1H-imidazol-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]piperidine
• IUPAC传统名: 1-cyclopentanecarbonyl-3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidine
• 别名: 1-(cyclopentylcarbonyl)-3-[5-(1H-imidazol-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.15679994
• LogD (pH = 7.4): 0.6215623
• Log P: 0.6822717
• 摩尔折射率: 96.8022 cm^3
• 极化性: 36.221558 Å^3
• 极化表面积: 68.84 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: 0
• Log P: 0.9
• LOG S: -2.47
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 4