2-[2-(2-methyl-1H-imidazol-1-yl)ethyl]-1-[3-(1H-pyrazol-1-ylmethyl)benzoyl]piperidine

• ChemBase编号: 503490
• 分子式: C22H27N5O
• 平均质量: 377.48268
• 单一同位素质量: 377.22156051
• SMILES: C(=O)(N1C(CCn2c(ncc2)C)CCCC1)c1cc(Cn2nccc2)ccc1
• Canonical SMILES: O=C(N1CCCCC1CCn1ccnc1C)c1cccc(c1)Cn1cccn1
• InChI: InChI=1S/C22H27N5O/c1-18-23-11-15-25(18)14-9-21-8-2-3-13-27(21)22(28)20-7-4-6-19(16-20)17-26-12-5-10-24-26/h4-7,10-12,15-16,21H,2-3,8-9,13-14,17H2,1H3
• InChIKey: LERAMPNUDKMNEV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.4106627
• LogD (pH = 7.4): 2.1787102
• Log P: 2.423656
• 摩尔折射率: 121.5046 cm^3
• 极化性: 41.653854 Å^3
• 极化表面积: 55.95 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: 3
• 质子供体: 0
• Log P: 2.15
• LOG S: -3.79
• 极化表面积: 55.95 Å^2
• 可自由旋转的化学键: 6