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

• ChemBase编号: 644671
• 分子式: C17H21ClN4O2
• 平均质量: 348.82724
• 单一同位素质量: 348.13530361
• SMILES: c1(nonc1C)CC(=O)NC1CN(Cc2ccc(Cl)cc2)CCC1
• Canonical SMILES: O=C(Cc1nonc1C)NC1CCCN(C1)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C17H21ClN4O2/c1-12-16(21-24-20-12)9-17(23)19-15-3-2-8-22(11-15)10-13-4-6-14(18)7-5-13/h4-7,15H,2-3,8-11H2,1H3,(H,19,23)
• InChIKey: OBESYYGRUHECIG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.314952
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.3494898
• LogD (pH = 7.4): 1.7730169
• Log P: 1.9465202
• 摩尔折射率: 93.3223 cm^3
• 极化性: 35.436817 Å^3
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.52
• LOG S: -2.98
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 5