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

• ChemBase编号: 488674
• 分子式: C26H34N4O2
• 平均质量: 434.57376
• 单一同位素质量: 434.26817635
• SMILES: c1(nc2c(n1CC)cccc2)CN1CC(CCC(=O)Nc2c(cc(cc2)OC)C)CCC1
• Canonical SMILES: COc1ccc(c(c1)C)NC(=O)CCC1CCCN(C1)Cc1nc2c(n1CC)cccc2
• InChI: InChI=1S/C26H34N4O2/c1-4-30-24-10-6-5-9-23(24)27-25(30)18-29-15-7-8-20(17-29)11-14-26(31)28-22-13-12-21(32-3)16-19(22)2/h5-6,9-10,12-13,16,20H,4,7-8,11,14-15,17-18H2,1-3H3,(H,28,31)
• InChIKey: MROKJOYTZMXCET-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[(1-ethyl-1H-1,3-benzodiazol-2-yl)methyl]piperidin-3-yl}-N-(4-methoxy-2-methylphenyl)propanamide
• IUPAC传统名: 3-{1-[(1-ethyl-1,3-benzodiazol-2-yl)methyl]piperidin-3-yl}-N-(4-methoxy-2-methylphenyl)propanamide
• 别名: 3-{1-[(1-ethyl-1H-benzimidazol-2-yl)methyl]-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): 2.2161472
• LogD (pH = 7.4): 3.9287035
• Log P: 4.428838
• 摩尔折射率: 129.7462 cm^3
• 极化性: 50.715996 Å^3
• 极化表面积: 59.39 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: 4.05
• LOG S: -5.57
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 6