1-[(1-ethyl-1H-imidazol-2-yl)methyl]-N-(6-phenoxypyridin-3-yl)piperidine-2-carboxamide

• ChemBase编号: 414636
• 分子式: C23H27N5O2
• 平均质量: 405.49278
• 单一同位素质量: 405.21647513
• SMILES: c1(n(ccn1)CC)CN1C(C(=O)Nc2cnc(Oc3ccccc3)cc2)CCCC1
• Canonical SMILES: CCn1ccnc1CN1CCCCC1C(=O)Nc1ccc(nc1)Oc1ccccc1
• InChI: InChI=1S/C23H27N5O2/c1-2-27-15-13-24-21(27)17-28-14-7-6-10-20(28)23(29)26-18-11-12-22(25-16-18)30-19-8-4-3-5-9-19/h3-5,8-9,11-13,15-16,20H,2,6-7,10,14,17H2,1H3,(H,26,29)
• InChIKey: GNMKAXGMMGBHCY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1-ethyl-1H-imidazol-2-yl)methyl]-N-(6-phenoxypyridin-3-yl)piperidine-2-carboxamide
• IUPAC传统名: 1-[(1-ethylimidazol-2-yl)methyl]-N-(6-phenoxypyridin-3-yl)piperidine-2-carboxamide
• 别名: 1-[(1-ethyl-1H-imidazol-2-yl)methyl]-N-(6-phenoxy-3-pyridinyl)-2-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.361463
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6230626
• LogD (pH = 7.4): 3.277826
• Log P: 3.301503
• 摩尔折射率: 117.1744 cm^3
• 极化性: 44.654816 Å^3
• 极化表面积: 72.28 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: 6
• 质子供体: 1
• Log P: 3.93
• LOG S: -4.33
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 6