2-(cyclohexylmethyl)-4-[(2-methylpyrimidin-5-yl)methyl]morpholine

• ChemBase编号: 501443
• 分子式: C17H27N3O
• 平均质量: 289.41578
• 单一同位素质量: 289.2154125
• SMILES: N1(Cc2cnc(nc2)C)CC(OCC1)CC1CCCCC1
• Canonical SMILES: Cc1ncc(cn1)CN1CCOC(C1)CC1CCCCC1
• InChI: InChI=1S/C17H27N3O/c1-14-18-10-16(11-19-14)12-20-7-8-21-17(13-20)9-15-5-3-2-4-6-15/h10-11,15,17H,2-9,12-13H2,1H3
• InChIKey: VLDVFJOSKFWROB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(cyclohexylmethyl)-4-[(2-methylpyrimidin-5-yl)methyl]morpholine
• IUPAC传统名: 2-(cyclohexylmethyl)-4-[(2-methylpyrimidin-5-yl)methyl]morpholine
• 别名: 2-(cyclohexylmethyl)-4-[(2-methyl-5-pyrimidinyl)methyl]morpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7585157
• LogD (pH = 7.4): 2.5835495
• Log P: 2.6162689
• 摩尔折射率: 85.0571 cm^3
• 极化性: 33.160744 Å^3
• 极化表面积: 38.25 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: 4
• 质子供体: 0
• Log P: 3.1
• LOG S: -2.53
• 极化表面积: 38.25 Å^2
• 可自由旋转的化学键: 4