4-[3-({1-[(1-ethyl-1H-imidazol-5-yl)methyl]piperidin-4-yl}oxy)benzoyl]morpholine

• ChemBase编号: 517441
• 分子式: C22H30N4O3
• 平均质量: 398.4986
• 单一同位素质量: 398.23179084
• SMILES: c1(n(cnc1)CC)CN1CCC(Oc2cc(C(=O)N3CCOCC3)ccc2)CC1
• Canonical SMILES: CCn1cncc1CN1CCC(CC1)Oc1cccc(c1)C(=O)N1CCOCC1
• InChI: InChI=1S/C22H30N4O3/c1-2-25-17-23-15-19(25)16-24-8-6-20(7-9-24)29-21-5-3-4-18(14-21)22(27)26-10-12-28-13-11-26/h3-5,14-15,17,20H,2,6-13,16H2,1H3
• InChIKey: PVMQJHDFDNXPET-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-({1-[(1-ethyl-1H-imidazol-5-yl)methyl]piperidin-4-yl}oxy)benzoyl]morpholine
• IUPAC传统名: 4-[3-({1-[(3-ethylimidazol-4-yl)methyl]piperidin-4-yl}oxy)benzoyl]morpholine
• 别名: 4-[3-({1-[(1-ethyl-1H-imidazol-5-yl)methyl]piperidin-4-yl}oxy)benzoyl]morpholine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.8556073
• LogD (pH = 7.4): 0.62687814
• Log P: 1.0283608
• 摩尔折射率: 113.0088 cm^3
• 极化性: 43.027958 Å^3
• 极化表面积: 59.83 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.37
• LOG S: -2.42
• 极化表面积: 59.83 Å^2
• 可自由旋转的化学键: 6