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

• ChemBase编号: 690621
• 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)CN1CC(C(=O)N2CCOCC2)CCC1
• Canonical SMILES: O=C(N1CCOCC1)C1CCCN(C1)Cc1cn(nc1c1ccc(cc1)C1CCCCC1)C
• InChI: InChI=1S/C27H38N4O2/c1-29-18-25(20-30-13-5-8-24(19-30)27(32)31-14-16-33-17-15-31)26(28-29)23-11-9-22(10-12-23)21-6-3-2-4-7-21/h9-12,18,21,24H,2-8,13-17,19-20H2,1H3
• InChIKey: YURMDBKITCUNIP-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-3-carbonyl)morpholine
• IUPAC传统名: 4-(1-{[3-(4-cyclohexylphenyl)-1-methylpyrazol-4-yl]methyl}piperidine-3-carbonyl)morpholine
• 别名: 4-[(1-{[3-(4-cyclohexylphenyl)-1-methyl-1H-pyrazol-4-yl]methyl}-3-piperidinyl)carbonyl]morpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.8966231
• LogD (pH = 7.4): 2.444369
• Log P: 4.1414948
• 摩尔折射率: 143.3779 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: 4.85
• LOG S: -3.9
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 5