2-(cyclohexylmethyl)-4-(1-methyl-1H-pyrazole-5-carbonyl)morpholine

• ChemBase编号: 319514
• 分子式: C16H25N3O2
• 平均质量: 291.3886
• 单一同位素质量: 291.19467706
• SMILES: c1(C(=O)N2CC(OCC2)CC2CCCCC2)n(ncc1)C
• Canonical SMILES: O=C(c1ccnn1C)N1CCOC(C1)CC1CCCCC1
• InChI: InChI=1S/C16H25N3O2/c1-18-15(7-8-17-18)16(20)19-9-10-21-14(12-19)11-13-5-3-2-4-6-13/h7-8,13-14H,2-6,9-12H2,1H3
• InChIKey: XBSWCVIMUDREPX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(cyclohexylmethyl)-4-(1-methyl-1H-pyrazole-5-carbonyl)morpholine
• IUPAC传统名: 2-(cyclohexylmethyl)-4-(2-methylpyrazole-3-carbonyl)morpholine
• 别名: 2-(cyclohexylmethyl)-4-[(1-methyl-1H-pyrazol-5-yl)carbonyl]morpholine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.9412495
• LogD (pH = 7.4): 1.941264
• Log P: 1.9412643
• 摩尔折射率: 92.8784 cm^3
• 极化性: 31.24303 Å^3
• 极化表面积: 47.36 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: 0
• Log P: 2.57
• LOG S: -3.26
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 3