2-(cyclohexylmethyl)-4-(3-methyl-1H-pyrazole-4-carbonyl)morpholine

• ChemBase编号: 369547
• 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)c(n[nH]c1)C
• Canonical SMILES: O=C(c1c[nH]nc1C)N1CCOC(C1)CC1CCCCC1
• InChI: InChI=1S/C16H25N3O2/c1-12-15(10-17-18-12)16(20)19-7-8-21-14(11-19)9-13-5-3-2-4-6-13/h10,13-14H,2-9,11H2,1H3,(H,17,18)
• InChIKey: RBUSSKLCDHHMTL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.708762
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0287557
• LogD (pH = 7.4): 2.0289335
• Log P: 2.0289571
• 摩尔折射率: 82.3764 cm^3
• 极化性: 31.242142 Å^3
• 极化表面积: 58.22 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: 3
• 质子供体: 1
• Log P: 2.95
• LOG S: -3.71
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 3