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

• ChemBase编号: 424224
• 分子式: C19H25ClN4O2
• 平均质量: 376.8804
• 单一同位素质量: 376.16660374
• SMILES: n1c(onc1C)CN1CC(CCC(=O)NCc2c(Cl)cccc2)CCC1
• Canonical SMILES: O=C(NCc1ccccc1Cl)CCC1CCCN(C1)Cc1onc(n1)C
• InChI: InChI=1S/C19H25ClN4O2/c1-14-22-19(26-23-14)13-24-10-4-5-15(12-24)8-9-18(25)21-11-16-6-2-3-7-17(16)20/h2-3,6-7,15H,4-5,8-13H2,1H3,(H,21,25)
• InChIKey: MMFIRWFVNRZXDY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.414046
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2821611
• LogD (pH = 7.4): 2.7069833
• Log P: 2.8804252
• 摩尔折射率: 102.7855 cm^3
• 极化性: 39.10516 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: 2.26
• LOG S: -3.88
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 7