4-{1-[4-(1H-imidazol-2-yl)piperidine-1-carbonyl]cyclohexyl}morpholine

• ChemBase编号: 463036
• 分子式: C19H30N4O2
• 平均质量: 346.4671
• 单一同位素质量: 346.23687622
• SMILES: C(=O)(C1(N2CCOCC2)CCCCC1)N1CCC(c2ncc[nH]2)CC1
• Canonical SMILES: O=C(C1(CCCCC1)N1CCOCC1)N1CCC(CC1)c1ncc[nH]1
• InChI: InChI=1S/C19H30N4O2/c24-18(22-10-4-16(5-11-22)17-20-8-9-21-17)19(6-2-1-3-7-19)23-12-14-25-15-13-23/h8-9,16H,1-7,10-15H2,(H,20,21)
• InChIKey: PAXUWESMHUMQDV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[4-(1H-imidazol-2-yl)piperidine-1-carbonyl]cyclohexyl}morpholine
• IUPAC传统名: 4-{1-[4-(1H-imidazol-2-yl)piperidine-1-carbonyl]cyclohexyl}morpholine
• 别名: 4-(1-{[4-(1H-imidazol-2-yl)-1-piperidinyl]carbonyl}cyclohexyl)morpholine

理论计算性质

JChem

• Acid pKa: 12.896139
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.9027238
• LogD (pH = 7.4): 1.1959193
• Log P: 1.3917764
• 摩尔折射率: 97.0085 cm^3
• 极化性: 37.8535 Å^3
• 极化表面积: 61.46 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: 4
• 质子供体: 1
• Log P: 1.1
• LOG S: -2.67
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 3