4-[(1-{[3-(2,4-dimethoxyphenyl)-1H-pyrazol-4-yl]methyl}piperidin-3-yl)methyl]morpholine

• ChemBase编号: 428455
• 分子式: C22H32N4O3
• 平均质量: 400.51448
• 单一同位素质量: 400.2474409
• SMILES: c1(c(c2c(cc(cc2)OC)OC)n[nH]c1)CN1CC(CN2CCOCC2)CCC1
• Canonical SMILES: COc1cc(OC)ccc1c1n[nH]cc1CN1CCCC(C1)CN1CCOCC1
• InChI: InChI=1S/C22H32N4O3/c1-27-19-5-6-20(21(12-19)28-2)22-18(13-23-24-22)16-26-7-3-4-17(15-26)14-25-8-10-29-11-9-25/h5-6,12-13,17H,3-4,7-11,14-16H2,1-2H3,(H,23,24)
• InChIKey: ZGQQETLZBJLLTI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1-{[3-(2,4-dimethoxyphenyl)-1H-pyrazol-4-yl]methyl}piperidin-3-yl)methyl]morpholine
• IUPAC传统名: 4-[(1-{[3-(2,4-dimethoxyphenyl)-1H-pyrazol-4-yl]methyl}piperidin-3-yl)methyl]morpholine
• 别名: 4-[(1-{[3-(2,4-dimethoxyphenyl)-1H-pyrazol-4-yl]methyl}-3-piperidinyl)methyl]morpholine

理论计算性质

JChem

• Acid pKa: 14.310794
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.8994118
• LogD (pH = 7.4): 0.52695537
• Log P: 2.2470229
• 摩尔折射率: 115.2235 cm^3
• 极化性: 45.667473 Å^3
• 极化表面积: 62.85 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.99
• LOG S: -1.59
• 极化表面积: 62.85 Å^2
• 可自由旋转的化学键: 5