1-{[2-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]methyl}-4-(1-ethyl-1H-imidazol-2-yl)piperidine

• ChemBase编号: 569011
• 分子式: C22H29N5
• 平均质量: 363.49916
• 单一同位素质量: 363.24229595
• SMILES: n1(nc(cc1C)C)c1c(CN2CCC(c3n(ccn3)CC)CC2)cccc1
• Canonical SMILES: CCn1ccnc1C1CCN(CC1)Cc1ccccc1n1nc(cc1C)C
• InChI: InChI=1S/C22H29N5/c1-4-26-14-11-23-22(26)19-9-12-25(13-10-19)16-20-7-5-6-8-21(20)27-18(3)15-17(2)24-27/h5-8,11,14-15,19H,4,9-10,12-13,16H2,1-3H3
• InChIKey: SRTVFRDJMULMPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[2-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]methyl}-4-(1-ethyl-1H-imidazol-2-yl)piperidine
• IUPAC传统名: 1-{[2-(3,5-dimethylpyrazol-1-yl)phenyl]methyl}-4-(1-ethylimidazol-2-yl)piperidine
• 别名: 1-[2-(3,5-dimethyl-1H-pyrazol-1-yl)benzyl]-4-(1-ethyl-1H-imidazol-2-yl)piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.68867886
• LogD (pH = 7.4): 1.529684
• Log P: 3.1861734
• 摩尔折射率: 111.5406 cm^3
• 极化性: 42.734894 Å^3
• 极化表面积: 38.88 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: 0
• Log P: 3.24
• LOG S: -3.61
• 极化表面积: 38.88 Å^2
• 可自由旋转的化学键: 5