N-[(2-chlorophenyl)methyl]-3-[1-(1,2,4-oxadiazol-3-ylmethyl)piperidin-3-yl]propanamide

• ChemBase编号: 826448
• 分子式: C18H23ClN4O2
• 平均质量: 362.85382
• 单一同位素质量: 362.15095368
• SMILES: n1c(noc1)CN1CC(CCC(=O)NCc2c(Cl)cccc2)CCC1
• Canonical SMILES: O=C(NCc1ccccc1Cl)CCC1CCCN(C1)Cc1nocn1
• InChI: InChI=1S/C18H23ClN4O2/c19-16-6-2-1-5-15(16)10-20-18(24)8-7-14-4-3-9-23(11-14)12-17-21-13-25-22-17/h1-2,5-6,13-14H,3-4,7-12H2,(H,20,24)
• InChIKey: AKBDXTLKRYHQEY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-chlorophenyl)methyl]-3-[1-(1,2,4-oxadiazol-3-ylmethyl)piperidin-3-yl]propanamide
• IUPAC传统名: N-[(2-chlorophenyl)methyl]-3-[1-(1,2,4-oxadiazol-3-ylmethyl)piperidin-3-yl]propanamide
• 别名: N-(2-chlorobenzyl)-3-[1-(1,2,4-oxadiazol-3-ylmethyl)piperidin-3-yl]propanamide

理论计算性质

JChem

• Acid pKa: 14.407809
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7905142
• LogD (pH = 7.4): 2.6103177
• Log P: 2.6425588
• 摩尔折射率: 98.3448 cm^3
• 极化性: 37.347027 Å^3
• 极化表面积: 71.26 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: 5
• 质子供体: 1
• Log P: 2.01
• LOG S: -3.56
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 7