N-[(4-cyclohexyl-4H-1,2,4-triazol-3-yl)methyl]-1-(oxan-4-yl)piperidine-3-carboxamide

• ChemBase编号: 371241
• 分子式: C20H33N5O2
• 平均质量: 375.50832
• 单一同位素质量: 375.26342532
• SMILES: n1(c(nnc1)CNC(=O)C1CN(C2CCOCC2)CCC1)C1CCCCC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCOCC1)NCc1nncn1C1CCCCC1
• InChI: InChI=1S/C20H33N5O2/c26-20(16-5-4-10-24(14-16)17-8-11-27-12-9-17)21-13-19-23-22-15-25(19)18-6-2-1-3-7-18/h15-18H,1-14H2,(H,21,26)
• InChIKey: BROYLYSUWQKRLM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-cyclohexyl-4H-1,2,4-triazol-3-yl)methyl]-1-(oxan-4-yl)piperidine-3-carboxamide
• IUPAC传统名: N-[(4-cyclohexyl-1,2,4-triazol-3-yl)methyl]-1-(oxan-4-yl)piperidine-3-carboxamide
• 别名: N-[(4-cyclohexyl-4H-1,2,4-triazol-3-yl)methyl]-1-(tetrahydro-2H-pyran-4-yl)-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.524822
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.9147046
• LogD (pH = 7.4): -1.9515647
• Log P: 0.5387716
• 摩尔折射率: 106.4319 cm^3
• 极化性: 40.58394 Å^3
• 极化表面积: 72.28 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: 5
• 质子供体: 1
• Log P: 2.82
• LOG S: -4.35
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 5