3-{1-[3-(2-ethyl-1H-imidazol-1-yl)propanoyl]piperidin-3-yl}-N-(4-methoxy-2-methylphenyl)propanamide

• ChemBase编号: 760818
• 分子式: C24H34N4O3
• 平均质量: 426.55176
• 单一同位素质量: 426.26309097
• SMILES: N1(C(=O)CCn2c(ncc2)CC)CC(CCC(=O)Nc2c(cc(cc2)OC)C)CCC1
• Canonical SMILES: CCc1nccn1CCC(=O)N1CCCC(C1)CCC(=O)Nc1ccc(cc1C)OC
• InChI: InChI=1S/C24H34N4O3/c1-4-22-25-12-15-27(22)14-11-24(30)28-13-5-6-19(17-28)7-10-23(29)26-21-9-8-20(31-3)16-18(21)2/h8-9,12,15-16,19H,4-7,10-11,13-14,17H2,1-3H3,(H,26,29)
• InChIKey: GJAJATFKUYJFMV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[3-(2-ethyl-1H-imidazol-1-yl)propanoyl]piperidin-3-yl}-N-(4-methoxy-2-methylphenyl)propanamide
• IUPAC传统名: 3-{1-[3-(2-ethylimidazol-1-yl)propanoyl]piperidin-3-yl}-N-(4-methoxy-2-methylphenyl)propanamide
• 别名: 3-{1-[3-(2-ethyl-1H-imidazol-1-yl)propanoyl]-3-piperidinyl}-N-(4-methoxy-2-methylphenyl)propanamide

理论计算性质

JChem

• Acid pKa: 14.988184
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8377895
• LogD (pH = 7.4): 2.6348045
• Log P: 2.8317444
• 摩尔折射率: 122.6394 cm^3
• 极化性: 46.561695 Å^3
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.06
• LOG S: -5.3
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 7