1-(3-cyclohexyl-1H-pyrazole-4-carbonyl)-4-[2-(2-methyl-1H-imidazol-1-yl)ethyl]piperidine

• ChemBase编号: 855734
• 分子式: C21H31N5O
• 平均质量: 369.50374
• 单一同位素质量: 369.25286064
• SMILES: c1(C(=O)N2CCC(CCn3c(ncc3)C)CC2)c(n[nH]c1)C1CCCCC1
• Canonical SMILES: O=C(c1c[nH]nc1C1CCCCC1)N1CCC(CC1)CCn1ccnc1C
• InChI: InChI=1S/C21H31N5O/c1-16-22-10-14-25(16)11-7-17-8-12-26(13-9-17)21(27)19-15-23-24-20(19)18-5-3-2-4-6-18/h10,14-15,17-18H,2-9,11-13H2,1H3,(H,23,24)
• InChIKey: JDHUYYMAIVJDDP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-cyclohexyl-1H-pyrazole-4-carbonyl)-4-[2-(2-methyl-1H-imidazol-1-yl)ethyl]piperidine
• IUPAC传统名: 1-(3-cyclohexyl-1H-pyrazole-4-carbonyl)-4-[2-(2-methylimidazol-1-yl)ethyl]piperidine
• 别名: 1-[(3-cyclohexyl-1H-pyrazol-4-yl)carbonyl]-4-[2-(2-methyl-1H-imidazol-1-yl)ethyl]piperidine

理论计算性质

JChem

• Acid pKa: 11.201765
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.67264
• LogD (pH = 7.4): 2.4405172
• Log P: 2.6856635
• 摩尔折射率: 107.7201 cm^3
• 极化性: 40.472824 Å^3
• 极化表面积: 66.81 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: 3
• 质子供体: 1
• Log P: 2.08
• LOG S: -3.67
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 5