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

• ChemBase编号: 776495
• 分子式: C22H29N5
• 平均质量: 363.49916
• 单一同位素质量: 363.24229595
• SMILES: c1(n(cnc1c1ccccc1)CC1N(CC)CCCC1)c1n(ccn1)CC
• Canonical SMILES: CCN1CCCCC1Cn1cnc(c1c1nccn1CC)c1ccccc1
• InChI: InChI=1S/C22H29N5/c1-3-25-14-9-8-12-19(25)16-27-17-24-20(18-10-6-5-7-11-18)21(27)22-23-13-15-26(22)4-2/h5-7,10-11,13,15,17,19H,3-4,8-9,12,14,16H2,1-2H3
• InChIKey: LYMSNPLIILFRIZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-2-{[5-(1-ethyl-1H-imidazol-2-yl)-4-phenyl-1H-imidazol-1-yl]methyl}piperidine
• IUPAC传统名: 1-ethyl-2-{[5-(1-ethylimidazol-2-yl)-4-phenylimidazol-1-yl]methyl}piperidine
• 别名: 1-ethyl-3'-[(1-ethylpiperidin-2-yl)methyl]-5'-phenyl-1H,3'H-2,4'-biimidazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.13227952
• LogD (pH = 7.4): 1.6526681
• Log P: 3.8038986
• 摩尔折射率: 120.8328 cm^3
• 极化性: 44.30843 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: 3.93
• LOG S: -4.2
• 极化表面积: 38.88 Å^2
• 可自由旋转的化学键: 6