N-[4-(1H-1,3-benzodiazol-2-yl)phenyl]-1-(4-methyl-1,3-oxazole-5-carbonyl)piperidine-4-carboxamide

• ChemBase编号: 841757
• 分子式: C24H23N5O3
• 平均质量: 429.47112
• 单一同位素质量: 429.18008962
• SMILES: c1(C(=O)N2CCC(C(=O)Nc3ccc(c4nc5c([nH]4)cccc5)cc3)CC2)c(nco1)C
• Canonical SMILES: O=C(C1CCN(CC1)C(=O)c1ocnc1C)Nc1ccc(cc1)c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C24H23N5O3/c1-15-21(32-14-25-15)24(31)29-12-10-17(11-13-29)23(30)26-18-8-6-16(7-9-18)22-27-19-4-2-3-5-20(19)28-22/h2-9,14,17H,10-13H2,1H3,(H,26,30)(H,27,28)
• InChIKey: JWALNXBCAWDVCY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(1H-1,3-benzodiazol-2-yl)phenyl]-1-(4-methyl-1,3-oxazole-5-carbonyl)piperidine-4-carboxamide
• IUPAC传统名: N-[4-(1H-1,3-benzodiazol-2-yl)phenyl]-1-(4-methyl-1,3-oxazole-5-carbonyl)piperidine-4-carboxamide
• 别名: N-[4-(1H-benzimidazol-2-yl)phenyl]-1-[(4-methyl-1,3-oxazol-5-yl)carbonyl]-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 11.520004
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.9252294
• LogD (pH = 7.4): 2.0804853
• Log P: 2.082942
• 摩尔折射率: 130.7795 cm^3
• 极化性: 46.60092 Å^3
• 极化表面积: 104.12 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.67
• LOG S: -6.23
• 极化表面积: 104.12 Å^2
• 可自由旋转的化学键: 4