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

• ChemBase编号: 589252
• 分子式: C22H29N5
• 平均质量: 363.49916
• 单一同位素质量: 363.24229595
• SMILES: c1(n(ccn1)C)CCC1N(Cc2cc(Cn3nccc3)ccc2)CCCC1
• Canonical SMILES: Cn1ccnc1CCC1CCCCN1Cc1cccc(c1)Cn1cccn1
• InChI: InChI=1S/C22H29N5/c1-25-15-12-23-22(25)10-9-21-8-2-3-13-26(21)17-19-6-4-7-20(16-19)18-27-14-5-11-24-27/h4-7,11-12,14-16,21H,2-3,8-10,13,17-18H2,1H3
• InChIKey: HNESFBNWKXGQHM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.7350872
• LogD (pH = 7.4): 1.3059877
• Log P: 3.4056284
• 摩尔折射率: 121.1744 cm^3
• 极化性: 42.123005 Å^3
• 极化表面积: 38.88 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.22
• LOG S: -2.74
• 极化表面积: 38.88 Å^2
• 可自由旋转的化学键: 7