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

• ChemBase编号: 679171
• 分子式: C28H40N4O
• 平均质量: 448.6434
• 单一同位素质量: 448.32021192
• SMILES: c1(c(nn(c1)C)c1ccc(cc1)C1CCCCC1)CN1CCC(C(=O)N2CCCCC2)CC1
• Canonical SMILES: Cn1cc(c(n1)c1ccc(cc1)C1CCCCC1)CN1CCC(CC1)C(=O)N1CCCCC1
• InChI: InChI=1S/C28H40N4O/c1-30-20-26(21-31-18-14-25(15-19-31)28(33)32-16-6-3-7-17-32)27(29-30)24-12-10-23(11-13-24)22-8-4-2-5-9-22/h10-13,20,22,25H,2-9,14-19,21H2,1H3
• InChIKey: UOHPSSUBOXVMFN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.992033
• LogD (pH = 7.4): 3.6804512
• Log P: 5.054454
• 摩尔折射率: 146.5994 cm^3
• 极化性: 53.501747 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.36
• LOG S: -5.78
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 5