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

• ChemBase编号: 732626
• 分子式: C25H31N5O2
• 平均质量: 433.54594
• 单一同位素质量: 433.24777526
• SMILES: c1(c(n(nc1)CC)C)CN1CCC(Oc2ccc(C(=O)NCc3ncccc3)cc2)CC1
• Canonical SMILES: CCn1ncc(c1C)CN1CCC(CC1)Oc1ccc(cc1)C(=O)NCc1ccccn1
• InChI: InChI=1S/C25H31N5O2/c1-3-30-19(2)21(16-28-30)18-29-14-11-24(12-15-29)32-23-9-7-20(8-10-23)25(31)27-17-22-6-4-5-13-26-22/h4-10,13,16,24H,3,11-12,14-15,17-18H2,1-2H3,(H,27,31)
• InChIKey: BVYMZUNJAVTZQI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.896722
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.20678453
• LogD (pH = 7.4): 1.5663681
• Log P: 2.2136722
• 摩尔折射率: 137.2952 cm^3
• 极化性: 47.980595 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: 2.24
• LOG S: -5.54
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 7