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

• ChemBase编号: 407833
• 分子式: C19H29N5O3
• 平均质量: 375.46526
• 单一同位素质量: 375.22703981
• SMILES: c1(nnn(c1)C1CCCCC1)C(=O)N1CC(C(=O)N2CCOCC2)CCC1
• Canonical SMILES: O=C(N1CCOCC1)C1CCCN(C1)C(=O)c1nnn(c1)C1CCCCC1
• InChI: InChI=1S/C19H29N5O3/c25-18(22-9-11-27-12-10-22)15-5-4-8-23(13-15)19(26)17-14-24(21-20-17)16-6-2-1-3-7-16/h14-16H,1-13H2
• InChIKey: OXDYLKQASCKFKN-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)piperidine-3-carbonyl]morpholine
• IUPAC传统名: 4-[1-(1-cyclohexyl-1,2,3-triazole-4-carbonyl)piperidine-3-carbonyl]morpholine
• 别名: 4-({1-[(1-cyclohexyl-1H-1,2,3-triazol-4-yl)carbonyl]-3-piperidinyl}carbonyl)morpholine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.15427
• LogD (pH = 7.4): 1.1542705
• Log P: 1.1542705
• 摩尔折射率: 111.7504 cm^3
• 极化性: 38.276043 Å^3
• 极化表面积: 80.56 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: 0.96
• LOG S: -2.15
• 极化表面积: 80.56 Å^2
• 可自由旋转的化学键: 3