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

• ChemBase编号: 509909
• 分子式: C19H25ClN4O3
• 平均质量: 392.8798
• 单一同位素质量: 392.16151836
• SMILES: c1(nnc(o1)C)CN1CC(CCC(=O)Nc2cc(ccc2OC)Cl)CCC1
• Canonical SMILES: COc1ccc(cc1NC(=O)CCC1CCCN(C1)Cc1nnc(o1)C)Cl
• InChI: InChI=1S/C19H25ClN4O3/c1-13-22-23-19(27-13)12-24-9-3-4-14(11-24)5-8-18(25)21-16-10-15(20)6-7-17(16)26-2/h6-7,10,14H,3-5,8-9,11-12H2,1-2H3,(H,21,25)
• InChIKey: GVSVOCLFFOGHIM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.3024645
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.11263767
• LogD (pH = 7.4): 1.5668389
• Log P: 1.7572234
• 摩尔折射率: 106.3203 cm^3
• 极化性: 39.79736 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: 2.72
• LOG S: -4.39
• 极化表面积: 80.49 Å^2
• 可自由旋转的化学键: 7