N-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-{[1-(pyridin-2-ylmethyl)piperidin-4-yl]oxy}benzamide

• ChemBase编号: 506168
• 分子式: C26H33N5O2
• 平均质量: 447.57252
• 单一同位素质量: 447.26342532
• SMILES: c1(c(n(nc1C)CC)C)CNC(=O)c1ccc(OC2CCN(Cc3ncccc3)CC2)cc1
• Canonical SMILES: CCn1nc(c(c1C)CNC(=O)c1ccc(cc1)OC1CCN(CC1)Cc1ccccn1)C
• InChI: InChI=1S/C26H33N5O2/c1-4-31-20(3)25(19(2)29-31)17-28-26(32)21-8-10-23(11-9-21)33-24-12-15-30(16-13-24)18-22-7-5-6-14-27-22/h5-11,14,24H,4,12-13,15-18H2,1-3H3,(H,28,32)
• InChIKey: PEFWBBWWYOWQTH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-{[1-(pyridin-2-ylmethyl)piperidin-4-yl]oxy}benzamide
• IUPAC传统名: N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-4-{[1-(pyridin-2-ylmethyl)piperidin-4-yl]oxy}benzamide
• 别名: N-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-{[1-(2-pyridinylmethyl)-4-piperidinyl]oxy}benzamide

理论计算性质

JChem

• Acid pKa: 14.933322
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.6807892
• LogD (pH = 7.4): 2.1478224
• Log P: 2.3450422
• 摩尔折射率: 141.8867 cm^3
• 极化性: 49.742065 Å^3
• 极化表面积: 72.28 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: 1
• Log P: 2.46
• LOG S: -5.99
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 7