3-[1-(1H-imidazole-5-carbonyl)piperidin-3-yl]-N-[(3-methoxyphenyl)methyl]propanamide

• ChemBase编号: 785395
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: C(=O)(c1[nH]cnc1)N1CC(CCC(=O)NCc2cc(OC)ccc2)CCC1
• Canonical SMILES: COc1cccc(c1)CNC(=O)CCC1CCCN(C1)C(=O)c1cnc[nH]1
• InChI: InChI=1S/C20H26N4O3/c1-27-17-6-2-4-16(10-17)11-22-19(25)8-7-15-5-3-9-24(13-15)20(26)18-12-21-14-23-18/h2,4,6,10,12,14-15H,3,5,7-9,11,13H2,1H3,(H,21,23)(H,22,25)
• InChIKey: VGUGFKGMYYPGNR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(1H-imidazole-5-carbonyl)piperidin-3-yl]-N-[(3-methoxyphenyl)methyl]propanamide
• IUPAC传统名: 3-[1-(3H-imidazole-4-carbonyl)piperidin-3-yl]-N-[(3-methoxyphenyl)methyl]propanamide
• 别名: 3-[1-(1H-imidazol-5-ylcarbonyl)piperidin-3-yl]-N-(3-methoxybenzyl)propanamide

理论计算性质

JChem

• Acid pKa: 9.449135
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.696664
• LogD (pH = 7.4): 0.83460104
• Log P: 0.84053916
• 摩尔折射率: 103.0378 cm^3
• 极化性: 39.162773 Å^3
• 极化表面积: 87.32 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: 2
• Log P: 0.56
• LOG S: -2.38
• 极化表面积: 87.32 Å^2
• 可自由旋转的化学键: 7