N-(cyclohexylmethyl)-4-(4-phenyl-1H-1,2,3-triazol-1-yl)piperidine-1-carboxamide

• ChemBase编号: 483356
• 分子式: C21H29N5O
• 平均质量: 367.48786
• 单一同位素质量: 367.23721057
• SMILES: n1n(cc(n1)c1ccccc1)C1CCN(C(=O)NCC2CCCCC2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)n1nnc(c1)c1ccccc1)NCC1CCCCC1
• InChI: InChI=1S/C21H29N5O/c27-21(22-15-17-7-3-1-4-8-17)25-13-11-19(12-14-25)26-16-20(23-24-26)18-9-5-2-6-10-18/h2,5-6,9-10,16-17,19H,1,3-4,7-8,11-15H2,(H,22,27)
• InChIKey: HJZFPKYFHZUYTB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(cyclohexylmethyl)-4-(4-phenyl-1H-1,2,3-triazol-1-yl)piperidine-1-carboxamide
• IUPAC传统名: N-(cyclohexylmethyl)-4-(4-phenyl-1,2,3-triazol-1-yl)piperidine-1-carboxamide
• 别名: N-(cyclohexylmethyl)-4-(4-phenyl-1H-1,2,3-triazol-1-yl)piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 15.35275
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.3114185
• LogD (pH = 7.4): 3.31142
• Log P: 3.31142
• 摩尔折射率: 117.1233 cm^3
• 极化性: 42.045258 Å^3
• 极化表面积: 63.05 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: 3
• 质子供体: 1
• Log P: 3.6
• LOG S: -4.95
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 4