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

• ChemBase编号: 816913
• 分子式: C26H38N4O
• 平均质量: 422.60612
• 单一同位素质量: 422.30456186
• SMILES: c1(c(nn(c1)C)c1ccc(cc1)C1CCCCC1)CN1CCC(N2CCOCC2)CC1
• Canonical SMILES: Cn1cc(c(n1)c1ccc(cc1)C1CCCCC1)CN1CCC(CC1)N1CCOCC1
• InChI: InChI=1S/C26H38N4O/c1-28-19-24(20-29-13-11-25(12-14-29)30-15-17-31-18-16-30)26(27-28)23-9-7-22(8-10-23)21-5-3-2-4-6-21/h7-10,19,21,25H,2-6,11-18,20H2,1H3
• InChIKey: IUHJIPKODVBSJB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.3166539
• LogD (pH = 7.4): 2.5908136
• Log P: 4.2988734
• 摩尔折射率: 138.9855 cm^3
• 极化性: 50.838936 Å^3
• 极化表面积: 33.53 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.46
• LOG S: -4.04
• 极化表面积: 33.53 Å^2
• 可自由旋转的化学键: 5