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

• ChemBase编号: 774151
• 分子式: C27H38N4O2
• 平均质量: 450.61622
• 单一同位素质量: 450.29947648
• SMILES: c1(c(nn(c1)C)c1ccc(cc1)C1CCCCC1)CN1CCC(C(=O)N2CCOCC2)CC1
• Canonical SMILES: O=C(N1CCOCC1)C1CCN(CC1)Cc1cn(nc1c1ccc(cc1)C1CCCCC1)C
• InChI: InChI=1S/C27H38N4O2/c1-29-19-25(20-30-13-11-24(12-14-30)27(32)31-15-17-33-18-16-31)26(28-29)23-9-7-22(8-10-23)21-5-3-2-4-6-21/h7-10,19,21,24H,2-6,11-18,20H2,1H3
• InChIKey: GXLLQPYGIANDOU-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}piperidine-4-carbonyl)morpholine
• IUPAC传统名: 4-(1-{[3-(4-cyclohexylphenyl)-1-methylpyrazol-4-yl]methyl}piperidine-4-carbonyl)morpholine
• 别名: 4-[(1-{[3-(4-cyclohexylphenyl)-1-methyl-1H-pyrazol-4-yl]methyl}-4-piperidinyl)carbonyl]morpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.92316675
• LogD (pH = 7.4): 2.6115847
• Log P: 3.9855874
• 摩尔折射率: 143.5319 cm^3
• 极化性: 52.324528 Å^3
• 极化表面积: 50.6 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: 3.57
• LOG S: -4.35
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 5