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

• ChemBase编号: 417019
• 分子式: C26H32N4O3
• 平均质量: 448.55728
• 单一同位素质量: 448.2474409
• SMILES: n1cn(c2c1cccc2)CCC(=O)N1CC(CCC(=O)Nc2c(cc(cc2)OC)C)CCC1
• Canonical SMILES: COc1ccc(c(c1)C)NC(=O)CCC1CCCN(C1)C(=O)CCn1cnc2c1cccc2
• InChI: InChI=1S/C26H32N4O3/c1-19-16-21(33-2)10-11-22(19)28-25(31)12-9-20-6-5-14-29(17-20)26(32)13-15-30-18-27-23-7-3-4-8-24(23)30/h3-4,7-8,10-11,16,18,20H,5-6,9,12-15,17H2,1-2H3,(H,28,31)
• InChIKey: WVIWPPIVSWGOTF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[3-(1H-1,3-benzodiazol-1-yl)propanoyl]piperidin-3-yl}-N-(4-methoxy-2-methylphenyl)propanamide
• IUPAC传统名: 3-{1-[3-(1,3-benzodiazol-1-yl)propanoyl]piperidin-3-yl}-N-(4-methoxy-2-methylphenyl)propanamide
• 别名: 3-{1-[3-(1H-benzimidazol-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): 3.1087418
• LogD (pH = 7.4): 3.406561
• Log P: 3.412872
• 摩尔折射率: 129.5275 cm^3
• 极化性: 50.455544 Å^3
• 极化表面积: 76.46 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: 5
• 质子供体: 1
• Log P: 2.86
• LOG S: -5.91
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 7