N-{3-[4-(morpholine-4-carbonyl)-1H-1,2,3-triazol-1-yl]propyl}-1-phenylcyclohexane-1-carboxamide

• ChemBase编号: 672675
• 分子式: C23H31N5O3
• 平均质量: 425.52394
• 单一同位素质量: 425.24268988
• SMILES: c1(nnn(c1)CCCNC(=O)C1(c2ccccc2)CCCCC1)C(=O)N1CCOCC1
• Canonical SMILES: O=C(C1(CCCCC1)c1ccccc1)NCCCn1nnc(c1)C(=O)N1CCOCC1
• InChI: InChI=1S/C23H31N5O3/c29-21(27-14-16-31-17-15-27)20-18-28(26-25-20)13-7-12-24-22(30)23(10-5-2-6-11-23)19-8-3-1-4-9-19/h1,3-4,8-9,18H,2,5-7,10-17H2,(H,24,30)
• InChIKey: NKLJJEDBYVYZLJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{3-[4-(morpholine-4-carbonyl)-1H-1,2,3-triazol-1-yl]propyl}-1-phenylcyclohexane-1-carboxamide
• IUPAC传统名: N-{3-[4-(morpholine-4-carbonyl)-1,2,3-triazol-1-yl]propyl}-1-phenylcyclohexane-1-carboxamide
• 别名: N-{3-[4-(4-morpholinylcarbonyl)-1H-1,2,3-triazol-1-yl]propyl}-1-phenylcyclohexanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.257852
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.370715
• LogD (pH = 7.4): 2.3707154
• Log P: 2.3707154
• 摩尔折射率: 128.9499 cm^3
• 极化性: 44.94443 Å^3
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.79
• LOG S: -4.77
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 7