N-[3-(3-methoxyphenyl)phenyl]-1-(1,2-oxazol-3-ylmethyl)piperidine-4-carboxamide

• ChemBase编号: 440851
• 分子式: C23H25N3O3
• 平均质量: 391.4629
• 单一同位素质量: 391.18959168
• SMILES: C(=O)(Nc1cc(c2cc(OC)ccc2)ccc1)C1CCN(Cc2nocc2)CC1
• Canonical SMILES: COc1cccc(c1)c1cccc(c1)NC(=O)C1CCN(CC1)Cc1nocc1
• InChI: InChI=1S/C23H25N3O3/c1-28-22-7-3-5-19(15-22)18-4-2-6-20(14-18)24-23(27)17-8-11-26(12-9-17)16-21-10-13-29-25-21/h2-7,10,13-15,17H,8-9,11-12,16H2,1H3,(H,24,27)
• InChIKey: NDNRDRBDZJYKDU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(3-methoxyphenyl)phenyl]-1-(1,2-oxazol-3-ylmethyl)piperidine-4-carboxamide
• IUPAC传统名: N-[3-(3-methoxyphenyl)phenyl]-1-(1,2-oxazol-3-ylmethyl)piperidine-4-carboxamide
• 别名: 1-(3-isoxazolylmethyl)-N-(3'-methoxy-3-biphenylyl)-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.885352
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7660779
• LogD (pH = 7.4): 3.1859934
• Log P: 3.3576264
• 摩尔折射率: 113.7791 cm^3
• 极化性: 44.254856 Å^3
• 极化表面积: 67.6 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: 2.82
• LOG S: -4.11
• 极化表面积: 67.6 Å^2
• 可自由旋转的化学键: 5