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

• ChemBase编号: 542875
• 分子式: C23H25N3O2
• 平均质量: 375.4635
• 单一同位素质量: 375.19467706
• SMILES: n1c(cco1)CN1CC(CNC(=O)c2ccc(cc2)c2ccccc2)CCC1
• Canonical SMILES: O=C(c1ccc(cc1)c1ccccc1)NCC1CCCN(C1)Cc1nocc1
• InChI: InChI=1S/C23H25N3O2/c27-23(21-10-8-20(9-11-21)19-6-2-1-3-7-19)24-15-18-5-4-13-26(16-18)17-22-12-14-28-25-22/h1-3,6-12,14,18H,4-5,13,15-17H2,(H,24,27)
• InChIKey: IKJQPIOLGVECSU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(1,2-oxazol-3-ylmethyl)piperidin-3-yl]methyl}-4-phenylbenzamide
• IUPAC传统名: N-{[1-(1,2-oxazol-3-ylmethyl)piperidin-3-yl]methyl}-4-phenylbenzamide
• 别名: N-{[1-(3-isoxazolylmethyl)-3-piperidinyl]methyl}-4-biphenylcarboxamide

理论计算性质

JChem

• Acid pKa: 14.915756
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7629498
• LogD (pH = 7.4): 3.2087064
• Log P: 3.3942416
• 摩尔折射率: 110.872 cm^3
• 极化性: 43.388134 Å^3
• 极化表面积: 58.37 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: 4
• 质子供体: 1
• Log P: 3.19
• LOG S: -4.64
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 6