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

• ChemBase编号: 540515
• 分子式: C19H31N5O3
• 平均质量: 377.48114
• 单一同位素质量: 377.24268988
• SMILES: c1(nnn(c1)CCCNC(=O)CCC1CCCCC1)C(=O)N1CCOCC1
• Canonical SMILES: O=C(CCC1CCCCC1)NCCCn1nnc(c1)C(=O)N1CCOCC1
• InChI: InChI=1S/C19H31N5O3/c25-18(8-7-16-5-2-1-3-6-16)20-9-4-10-24-15-17(21-22-24)19(26)23-11-13-27-14-12-23/h15-16H,1-14H2,(H,20,25)
• InChIKey: NHMFFCMJIOQTLF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.446043
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3140669
• LogD (pH = 7.4): 1.3140672
• Log P: 1.3140672
• 摩尔折射率: 113.53 cm^3
• 极化性: 39.068382 Å^3
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.21
• LOG S: -3.85
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 8