4-[(1-{[3-(3-methoxyphenyl)-1-phenyl-1H-pyrazol-4-yl]methyl}piperidin-4-yl)methyl]morpholine

• ChemBase编号: 349081
• 分子式: C27H34N4O2
• 平均质量: 446.58446
• 单一同位素质量: 446.26817635
• SMILES: c1(c(nn(c1)c1ccccc1)c1cc(OC)ccc1)CN1CCC(CN2CCOCC2)CC1
• Canonical SMILES: COc1cccc(c1)c1nn(cc1CN1CCC(CC1)CN1CCOCC1)c1ccccc1
• InChI: InChI=1S/C27H34N4O2/c1-32-26-9-5-6-23(18-26)27-24(21-31(28-27)25-7-3-2-4-8-25)20-29-12-10-22(11-13-29)19-30-14-16-33-17-15-30/h2-9,18,21-22H,10-17,19-20H2,1H3
• InChIKey: JZPVYSWVBAIPOA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.3224665
• LogD (pH = 7.4): 1.9689256
• Log P: 4.144772
• 摩尔折射率: 133.5334 cm^3
• 极化性: 53.484497 Å^3
• 极化表面积: 42.76 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: 0
• Log P: 4.47
• LOG S: -3.42
• 极化表面积: 42.76 Å^2
• 可自由旋转的化学键: 6