4-{1-[(2-cyclohexylpyrimidin-5-yl)methyl]piperidine-4-carbonyl}morpholine

• ChemBase编号: 554981
• 分子式: C21H32N4O2
• 平均质量: 372.50438
• 单一同位素质量: 372.25252628
• SMILES: C(=O)(N1CCOCC1)C1CCN(Cc2cnc(nc2)C2CCCCC2)CC1
• Canonical SMILES: O=C(N1CCOCC1)C1CCN(CC1)Cc1cnc(nc1)C1CCCCC1
• InChI: InChI=1S/C21H32N4O2/c26-21(25-10-12-27-13-11-25)19-6-8-24(9-7-19)16-17-14-22-20(23-15-17)18-4-2-1-3-5-18/h14-15,18-19H,1-13,16H2
• InChIKey: OOYURVAIQKZDCC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[(2-cyclohexylpyrimidin-5-yl)methyl]piperidine-4-carbonyl}morpholine
• IUPAC传统名: 4-{1-[(2-cyclohexylpyrimidin-5-yl)methyl]piperidine-4-carbonyl}morpholine
• 别名: 4-({1-[(2-cyclohexylpyrimidin-5-yl)methyl]piperidin-4-yl}carbonyl)morpholine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.26722106
• LogD (pH = 7.4): 1.4398795
• Log P: 1.9072891
• 摩尔折射率: 106.1636 cm^3
• 极化性: 41.008152 Å^3
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.49
• LOG S: -3.19
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 4