N-[(1-methyl-1H-pyrazol-4-yl)methyl]-N-(propan-2-yl)-4-{[1-(pyridin-2-ylmethyl)piperidin-4-yl]oxy}benzamide

• ChemBase编号: 405843
• 分子式: C26H33N5O2
• 平均质量: 447.57252
• 单一同位素质量: 447.26342532
• SMILES: C(=O)(N(Cc1cn(nc1)C)C(C)C)c1ccc(OC2CCN(Cc3ncccc3)CC2)cc1
• Canonical SMILES: CC(N(C(=O)c1ccc(cc1)OC1CCN(CC1)Cc1ccccn1)Cc1cnn(c1)C)C
• InChI: InChI=1S/C26H33N5O2/c1-20(2)31(18-21-16-28-29(3)17-21)26(32)22-7-9-24(10-8-22)33-25-11-14-30(15-12-25)19-23-6-4-5-13-27-23/h4-10,13,16-17,20,25H,11-12,14-15,18-19H2,1-3H3
• InChIKey: ABZKZUPJETXUPH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-methyl-1H-pyrazol-4-yl)methyl]-N-(propan-2-yl)-4-{[1-(pyridin-2-ylmethyl)piperidin-4-yl]oxy}benzamide
• IUPAC传统名: N-isopropyl-N-[(1-methylpyrazol-4-yl)methyl]-4-{[1-(pyridin-2-ylmethyl)piperidin-4-yl]oxy}benzamide
• 别名: N-isopropyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-4-{[1-(2-pyridinylmethyl)-4-piperidinyl]oxy}benzamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.99278104
• LogD (pH = 7.4): 2.457471
• Log P: 2.6543617
• 摩尔折射率: 141.461 cm^3
• 极化性: 49.90146 Å^3
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.32
• LOG S: -3.61
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 7