N-{1-[1-(2,1,3-benzoxadiazol-5-ylmethyl)piperidin-4-yl]-1H-pyrazol-5-yl}-2-methoxy-2-phenylacetamide

• ChemBase编号: 541255
• 分子式: C24H26N6O3
• 平均质量: 446.50164
• 单一同位素质量: 446.20663872
• SMILES: c1(n(ncc1)C1CCN(Cc2cc3c(non3)cc2)CC1)NC(=O)C(c1ccccc1)OC
• Canonical SMILES: COC(c1ccccc1)C(=O)Nc1ccnn1C1CCN(CC1)Cc1ccc2c(c1)non2
• InChI: InChI=1S/C24H26N6O3/c1-32-23(18-5-3-2-4-6-18)24(31)26-22-9-12-25-30(22)19-10-13-29(14-11-19)16-17-7-8-20-21(15-17)28-33-27-20/h2-9,12,15,19,23H,10-11,13-14,16H2,1H3,(H,26,31)
• InChIKey: IYPADUNBLAJCPZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[1-(2,1,3-benzoxadiazol-5-ylmethyl)piperidin-4-yl]-1H-pyrazol-5-yl}-2-methoxy-2-phenylacetamide
• IUPAC传统名: N-{2-[1-(2,1,3-benzoxadiazol-5-ylmethyl)piperidin-4-yl]pyrazol-3-yl}-2-methoxy-2-phenylacetamide
• 别名: N-{1-[1-(2,1,3-benzoxadiazol-5-ylmethyl)-4-piperidinyl]-1H-pyrazol-5-yl}-2-methoxy-2-phenylacetamide

理论计算性质

JChem

• Acid pKa: 12.707702
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.066934645
• LogD (pH = 7.4): 1.7070799
• Log P: 2.591717
• 摩尔折射率: 136.0295 cm^3
• 极化性: 48.14175 Å^3
• 极化表面积: 98.31 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: 2.49
• LOG S: -4.37
• 极化表面积: 98.31 Å^2
• 可自由旋转的化学键: 6