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

• ChemBase编号: 400398
• 分子式: C25H31N5O2
• 平均质量: 433.54594
• 单一同位素质量: 433.24777526
• SMILES: c1(c(nn(c1)C)C)CN(C(=O)c1ccc(OC2CCN(Cc3ncccc3)CC2)cc1)C
• Canonical SMILES: Cn1nc(c(c1)CN(C(=O)c1ccc(cc1)OC1CCN(CC1)Cc1ccccn1)C)C
• InChI: InChI=1S/C25H31N5O2/c1-19-21(17-29(3)27-19)16-28(2)25(31)20-7-9-23(10-8-20)32-24-11-14-30(15-12-24)18-22-6-4-5-13-26-22/h4-10,13,17,24H,11-12,14-16,18H2,1-3H3
• InChIKey: ZYGYZECAXVBKHU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-N-methyl-4-{[1-(pyridin-2-ylmethyl)piperidin-4-yl]oxy}benzamide
• IUPAC传统名: N-[(1,3-dimethylpyrazol-4-yl)methyl]-N-methyl-4-{[1-(pyridin-2-ylmethyl)piperidin-4-yl]oxy}benzamide
• 别名: N-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-N-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): 0.34994555
• LogD (pH = 7.4): 1.8153756
• Log P: 2.0123491
• 摩尔折射率: 136.8851 cm^3
• 极化性: 47.979065 Å^3
• 极化表面积: 63.49 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: 6
• 质子供体: 0
• Log P: 1.7
• LOG S: -4.15
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 7