1-{3-[5-(1-ethyl-1H-imidazol-5-yl)-4-phenyl-1H-imidazol-1-yl]propyl}piperidine-4-carboxamide

• ChemBase编号: 739118
• 分子式: C23H30N6O
• 平均质量: 406.5239
• 单一同位素质量: 406.24810961
• SMILES: c1(c2n(cnc2)CC)c(ncn1CCCN1CCC(C(=O)N)CC1)c1ccccc1
• Canonical SMILES: CCn1cncc1c1n(CCCN2CCC(CC2)C(=O)N)cnc1c1ccccc1
• InChI: InChI=1S/C23H30N6O/c1-2-28-16-25-15-20(28)22-21(18-7-4-3-5-8-18)26-17-29(22)12-6-11-27-13-9-19(10-14-27)23(24)30/h3-5,7-8,15-17,19H,2,6,9-14H2,1H3,(H2,24,30)
• InChIKey: IDMYQFCBFSLWSH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.527342
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.443777
• LogD (pH = 7.4): -0.88742626
• Log P: 1.4055414
• 摩尔折射率: 119.2536 cm^3
• 极化性: 47.99218 Å^3
• 极化表面积: 81.97 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: 4
• 质子供体: 1
• Log P: 3.09
• LOG S: -4.8
• 极化表面积: 81.97 Å^2
• 可自由旋转的化学键: 8