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

• ChemBase编号: 334942
• 分子式: C25H31N5O2
• 平均质量: 433.54594
• 单一同位素质量: 433.24777526
• SMILES: c1(c(nn(c1)CC)C)CN1CCC(Oc2cc(C(=O)NCc3ncccc3)ccc2)CC1
• Canonical SMILES: CCn1nc(c(c1)CN1CCC(CC1)Oc1cccc(c1)C(=O)NCc1ccccn1)C
• InChI: InChI=1S/C25H31N5O2/c1-3-30-18-21(19(2)28-30)17-29-13-10-23(11-14-29)32-24-9-6-7-20(15-24)25(31)27-16-22-8-4-5-12-26-22/h4-9,12,15,18,23H,3,10-11,13-14,16-17H2,1-2H3,(H,27,31)
• InChIKey: WZRTWQOFBFJOIS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.435024
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.22278437
• LogD (pH = 7.4): 1.5414128
• Log P: 2.1454809
• 摩尔折射率: 136.737 cm^3
• 极化性: 47.979748 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: -5.61
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 7