N-(3-methoxyphenyl)-3-{1-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]piperidin-4-yl}propanamide

• ChemBase编号: 341483
• 分子式: C19H26N4O3
• 平均质量: 358.43474
• 单一同位素质量: 358.20049071
• SMILES: c1(nnc(o1)C)CN1CCC(CCC(=O)Nc2cc(OC)ccc2)CC1
• Canonical SMILES: COc1cccc(c1)NC(=O)CCC1CCN(CC1)Cc1nnc(o1)C
• InChI: InChI=1S/C19H26N4O3/c1-14-21-22-19(26-14)13-23-10-8-15(9-11-23)6-7-18(24)20-16-4-3-5-17(12-16)25-2/h3-5,12,15H,6-11,13H2,1-2H3,(H,20,24)
• InChIKey: GBECPTBFXCSZMH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-methoxyphenyl)-3-{1-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]piperidin-4-yl}propanamide
• IUPAC传统名: N-(3-methoxyphenyl)-3-{1-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]piperidin-4-yl}propanamide
• 别名: N-(3-methoxyphenyl)-3-{1-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]piperidin-4-yl}propanamide

理论计算性质

JChem

• Acid pKa: 13.785154
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.7483621
• LogD (pH = 7.4): 0.8096284
• Log P: 1.0752249
• 摩尔折射率: 101.5925 cm^3
• 极化性: 37.897125 Å^3
• 极化表面积: 80.49 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: 6
• 质子供体: 1
• Log P: 2.01
• LOG S: -3.53
• 极化表面积: 80.49 Å^2
• 可自由旋转的化学键: 7