3-(1-methyl-1H-imidazole-2-carbonyl)-1-{[3-(4-phenylphenyl)-1H-pyrazol-4-yl]methyl}piperidine

• ChemBase编号: 570770
• 分子式: C26H27N5O
• 平均质量: 425.52548
• 单一同位素质量: 425.22156051
• SMILES: c1(C(=O)C2CN(Cc3c(n[nH]c3)c3ccc(cc3)c3ccccc3)CCC2)n(ccn1)C
• Canonical SMILES: O=C(c1nccn1C)C1CCCN(C1)Cc1c[nH]nc1c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C26H27N5O/c1-30-15-13-27-26(30)25(32)22-8-5-14-31(17-22)18-23-16-28-29-24(23)21-11-9-20(10-12-21)19-6-3-2-4-7-19/h2-4,6-7,9-13,15-16,22H,5,8,14,17-18H2,1H3,(H,28,29)
• InChIKey: ADLJZQUEYBDTTJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-methyl-1H-imidazole-2-carbonyl)-1-{[3-(4-phenylphenyl)-1H-pyrazol-4-yl]methyl}piperidine
• IUPAC传统名: 3-(1-methylimidazole-2-carbonyl)-1-{[3-(4-phenylphenyl)-1H-pyrazol-4-yl]methyl}piperidine
• 别名: (1-{[3-(4-biphenylyl)-1H-pyrazol-4-yl]methyl}-3-piperidinyl)(1-methyl-1H-imidazol-2-yl)methanone

理论计算性质

JChem

• Acid pKa: 14.453194
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.852382
• LogD (pH = 7.4): 3.6262443
• Log P: 4.3651357
• 摩尔折射率: 127.5622 cm^3
• 极化性: 51.037506 Å^3
• 极化表面积: 66.81 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: 5
• 质子供体: 1
• Log P: 4.52
• LOG S: -4.99
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 6