4-[1-(1-cyclohexyl-1H-1,2,3-triazole-4-carbonyl)piperidin-4-yl]morpholine

• ChemBase编号: 391188
• 分子式: C18H29N5O2
• 平均质量: 347.45516
• 单一同位素质量: 347.23212519
• SMILES: c1(nnn(c1)C1CCCCC1)C(=O)N1CCC(N2CCOCC2)CC1
• Canonical SMILES: O=C(c1nnn(c1)C1CCCCC1)N1CCC(CC1)N1CCOCC1
• InChI: InChI=1S/C18H29N5O2/c24-18(17-14-23(20-19-17)16-4-2-1-3-5-16)22-8-6-15(7-9-22)21-10-12-25-13-11-21/h14-16H,1-13H2
• InChIKey: ZSYJMMYPDPCICI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(1-cyclohexyl-1H-1,2,3-triazole-4-carbonyl)piperidin-4-yl]morpholine
• IUPAC传统名: 4-[1-(1-cyclohexyl-1,2,3-triazole-4-carbonyl)piperidin-4-yl]morpholine
• 别名: 4-{1-[(1-cyclohexyl-1H-1,2,3-triazol-4-yl)carbonyl]-4-piperidinyl}morpholine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.4667396
• LogD (pH = 7.4): 1.066854
• Log P: 1.311649
• 摩尔折射率: 107.358 cm^3
• 极化性: 36.707603 Å^3
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.37
• LOG S: -1.92
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 3