2-(cyclohexylmethyl)-4-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]morpholine

• ChemBase编号: 605827
• 分子式: C17H29N3O
• 平均质量: 291.43166
• 单一同位素质量: 291.23106256
• SMILES: c1(c([nH]nc1C)C)CN1CC(OCC1)CC1CCCCC1
• Canonical SMILES: Cc1[nH]nc(c1CN1CCOC(C1)CC1CCCCC1)C
• InChI: InChI=1S/C17H29N3O/c1-13-17(14(2)19-18-13)12-20-8-9-21-16(11-20)10-15-6-4-3-5-7-15/h15-16H,3-12H2,1-2H3,(H,18,19)
• InChIKey: UISDMXSKEAFYQC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.047281
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3170187
• LogD (pH = 7.4): 2.712511
• Log P: 2.871923
• 摩尔折射率: 87.197 cm^3
• 极化性: 33.516766 Å^3
• 极化表面积: 41.15 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: 3
• 质子供体: 1
• Log P: 3.28
• LOG S: -3.12
• 极化表面积: 41.15 Å^2
• 可自由旋转的化学键: 4