4-{1-[1-(1-methyl-5-phenyl-1H-pyrazole-3-carbonyl)piperidin-4-yl]ethyl}morpholine

• ChemBase编号: 625384
• 分子式: C22H30N4O2
• 平均质量: 382.4992
• 单一同位素质量: 382.23687622
• SMILES: c1(nn(c(c1)c1ccccc1)C)C(=O)N1CCC(C(N2CCOCC2)C)CC1
• Canonical SMILES: CC(N1CCOCC1)C1CCN(CC1)C(=O)c1nn(c(c1)c1ccccc1)C
• InChI: InChI=1S/C22H30N4O2/c1-17(25-12-14-28-15-13-25)18-8-10-26(11-9-18)22(27)20-16-21(24(2)23-20)19-6-4-3-5-7-19/h3-7,16-18H,8-15H2,1-2H3
• InChIKey: VAWFODJZHSWUGE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[1-(1-methyl-5-phenyl-1H-pyrazole-3-carbonyl)piperidin-4-yl]ethyl}morpholine
• IUPAC传统名: 4-{1-[1-(1-methyl-5-phenylpyrazole-3-carbonyl)piperidin-4-yl]ethyl}morpholine
• 别名: 4-(1-{1-[(1-methyl-5-phenyl-1H-pyrazol-3-yl)carbonyl]-4-piperidinyl}ethyl)morpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.25487205
• LogD (pH = 7.4): 1.5185388
• Log P: 2.3376565
• 摩尔折射率: 122.2373 cm^3
• 极化性: 43.705093 Å^3
• 极化表面积: 50.6 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: 0.66
• LOG S: -2.55
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 4