1-cycloheptyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-6-oxopiperidine-3-carboxamide

• ChemBase编号: 337209
• 分子式: C17H27N5O2
• 平均质量: 333.42858
• 单一同位素质量: 333.21647513
• SMILES: N1(CC(C(=O)NCc2nc([nH]n2)C)CCC1=O)C1CCCCCC1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)C1CCCCCC1)NCc1n[nH]c(n1)C
• InChI: InChI=1S/C17H27N5O2/c1-12-19-15(21-20-12)10-18-17(24)13-8-9-16(23)22(11-13)14-6-4-2-3-5-7-14/h13-14H,2-11H2,1H3,(H,18,24)(H,19,20,21)
• InChIKey: MHOOIHXJHYEBJV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cycloheptyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-6-oxopiperidine-3-carboxamide
• IUPAC传统名: 1-cycloheptyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-6-oxopiperidine-3-carboxamide
• 别名: 1-cycloheptyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 9.0452385
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.1308886
• LogD (pH = 7.4): 1.1218973
• Log P: 1.1313455
• 摩尔折射率: 91.6011 cm^3
• 极化性: 34.79507 Å^3
• 极化表面积: 90.98 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: 2
• Log P: 0.63
• LOG S: -2.17
• 极化表面积: 90.98 Å^2
• 可自由旋转的化学键: 4