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

• ChemBase编号: 551958
• 分子式: C26H32N4O
• 平均质量: 416.55848
• 单一同位素质量: 416.25761166
• SMILES: c1(c(n[nH]c1)c1ccc(cc1)c1ccccc1)CN1CCC(CN2CCOCC2)CC1
• Canonical SMILES: O1CCN(CC1)CC1CCN(CC1)Cc1c[nH]nc1c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C26H32N4O/c1-2-4-22(5-3-1)23-6-8-24(9-7-23)26-25(18-27-28-26)20-29-12-10-21(11-13-29)19-30-14-16-31-17-15-30/h1-9,18,21H,10-17,19-20H2,(H,27,28)
• InChIKey: NTDMIKRMDXESID-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.473463
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2726641
• LogD (pH = 7.4): 2.017692
• Log P: 4.168034
• 摩尔折射率: 127.5321 cm^3
• 极化性: 51.715115 Å^3
• 极化表面积: 44.39 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: 4
• 质子供体: 1
• Log P: 4.3
• LOG S: -3.59
• 极化表面积: 44.39 Å^2
• 可自由旋转的化学键: 6