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

• ChemBase编号: 643172
• 分子式: C26H32N4O3
• 平均质量: 448.55728
• 单一同位素质量: 448.2474409
• SMILES: n1c([nH]c2c1cccc2)CCC(=O)N1CC(CCC(=O)Nc2c(cc(cc2)OC)C)CCC1
• Canonical SMILES: COc1ccc(c(c1)C)NC(=O)CCC1CCCN(C1)C(=O)CCc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C26H32N4O3/c1-18-16-20(33-2)10-11-21(18)29-25(31)13-9-19-6-5-15-30(17-19)26(32)14-12-24-27-22-7-3-4-8-23(22)28-24/h3-4,7-8,10-11,16,19H,5-6,9,12-15,17H2,1-2H3,(H,27,28)(H,29,31)
• InChIKey: NIMGQFRZWCOACX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.823959
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.1884327
• LogD (pH = 7.4): 3.418126
• Log P: 3.4221275
• 摩尔折射率: 129.1808 cm^3
• 极化性: 50.455276 Å^3
• 极化表面积: 87.32 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.18
• LOG S: -6.05
• 极化表面积: 87.32 Å^2
• 可自由旋转的化学键: 7