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

• ChemBase编号: 681201
• 分子式: C23H23N5O2
• 平均质量: 401.46102
• 单一同位素质量: 401.185175
• SMILES: c1(nc2c([nH]1)cccc2)c1ccc(NC(=O)C2CCN(Cc3nocc3)CC2)cc1
• Canonical SMILES: O=C(C1CCN(CC1)Cc1nocc1)Nc1ccc(cc1)c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C23H23N5O2/c29-23(17-9-12-28(13-10-17)15-19-11-14-30-27-19)24-18-7-5-16(6-8-18)22-25-20-3-1-2-4-21(20)26-22/h1-8,11,14,17H,9-10,12-13,15H2,(H,24,29)(H,25,26)
• InChIKey: SHJCUFOCIOJDBF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.5200205
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.437031
• LogD (pH = 7.4): 3.006428
• Log P: 3.1791008
• 摩尔折射率: 126.1918 cm^3
• 极化性: 45.376827 Å^3
• 极化表面积: 87.05 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.67
• LOG S: -4.82
• 极化表面积: 87.05 Å^2
• 可自由旋转的化学键: 5