N-benzyl-3-({1-[(3-methyl-1H-pyrazol-5-yl)methyl]piperidin-4-yl}oxy)benzamide

• ChemBase编号: 738352
• 分子式: C24H28N4O2
• 平均质量: 404.50472
• 单一同位素质量: 404.22122616
• SMILES: c1([nH]nc(c1)C)CN1CCC(Oc2cc(C(=O)NCc3ccccc3)ccc2)CC1
• Canonical SMILES: Cc1n[nH]c(c1)CN1CCC(CC1)Oc1cccc(c1)C(=O)NCc1ccccc1
• InChI: InChI=1S/C24H28N4O2/c1-18-14-21(27-26-18)17-28-12-10-22(11-13-28)30-23-9-5-8-20(15-23)24(29)25-16-19-6-3-2-4-7-19/h2-9,14-15,22H,10-13,16-17H2,1H3,(H,25,29)(H,26,27)
• InChIKey: CNFINKXJSQCEGT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-3-({1-[(3-methyl-1H-pyrazol-5-yl)methyl]piperidin-4-yl}oxy)benzamide
• IUPAC传统名: N-benzyl-3-({1-[(5-methyl-2H-pyrazol-3-yl)methyl]piperidin-4-yl}oxy)benzamide
• 别名: N-benzyl-3-({1-[(3-methyl-1H-pyrazol-5-yl)methyl]-4-piperidinyl}oxy)benzamide

理论计算性质

JChem

• Acid pKa: 14.290529
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.90435743
• LogD (pH = 7.4): 2.4589036
• Log P: 2.7211986
• 摩尔折射率: 119.329 cm^3
• 极化性: 45.278973 Å^3
• 极化表面积: 70.25 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: 4
• 质子供体: 2
• Log P: 3.24
• LOG S: -5.46
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 7