N-{[1-(1,2,4-oxadiazol-3-ylmethyl)piperidin-3-yl]methyl}-4-phenylbenzamide

• ChemBase编号: 605815
• 分子式: C22H24N4O2
• 平均质量: 376.45156
• 单一同位素质量: 376.18992603
• SMILES: n1c(noc1)CN1CC(CNC(=O)c2ccc(cc2)c2ccccc2)CCC1
• Canonical SMILES: O=C(c1ccc(cc1)c1ccccc1)NCC1CCCN(C1)Cc1nocn1
• InChI: InChI=1S/C22H24N4O2/c27-22(20-10-8-19(9-11-20)18-6-2-1-3-7-18)23-13-17-5-4-12-26(14-17)15-21-24-16-28-25-21/h1-3,6-11,16-17H,4-5,12-15H2,(H,23,27)
• InChIKey: ZNAPJLNSXXVDQP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(1,2,4-oxadiazol-3-ylmethyl)piperidin-3-yl]methyl}-4-phenylbenzamide
• IUPAC传统名: N-{[1-(1,2,4-oxadiazol-3-ylmethyl)piperidin-3-yl]methyl}-4-phenylbenzamide
• 别名: N-{[1-(1,2,4-oxadiazol-3-ylmethyl)piperidin-3-yl]methyl}biphenyl-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.915756
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.43711
• LogD (pH = 7.4): 3.116506
• Log P: 3.137976
• 摩尔折射率: 110.079 cm^3
• 极化性: 42.498066 Å^3
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.78
• LOG S: -4.32
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 6