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

• ChemBase编号: 382068
• 分子式: C23H32N4O3
• 平均质量: 412.52518
• 单一同位素质量: 412.2474409
• SMILES: c1(n(nc(c1)C)C)C(=O)N1CC(COc2ccc(CN3CCOCC3)cc2)CCC1
• Canonical SMILES: Cc1nn(c(c1)C(=O)N1CCCC(C1)COc1ccc(cc1)CN1CCOCC1)C
• InChI: InChI=1S/C23H32N4O3/c1-18-14-22(25(2)24-18)23(28)27-9-3-4-20(16-27)17-30-21-7-5-19(6-8-21)15-26-10-12-29-13-11-26/h5-8,14,20H,3-4,9-13,15-17H2,1-2H3
• InChIKey: NGMGZWRHUROUME-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(4-{[1-(1,3-dimethyl-1H-pyrazole-5-carbonyl)piperidin-3-yl]methoxy}phenyl)methyl]morpholine
• IUPAC传统名: 4-[(4-{[1-(2,5-dimethylpyrazole-3-carbonyl)piperidin-3-yl]methoxy}phenyl)methyl]morpholine
• 别名: 4-[4-({1-[(1,3-dimethyl-1H-pyrazol-5-yl)carbonyl]-3-piperidinyl}methoxy)benzyl]morpholine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.3923113
• LogD (pH = 7.4): 1.5467943
• Log P: 1.6277345
• 摩尔折射率: 128.6228 cm^3
• 极化性: 44.79031 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: 6
• 质子供体: 0
• Log P: 1.74
• LOG S: -3.4
• 极化表面积: 59.83 Å^2
• 可自由旋转的化学键: 6