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

• ChemBase编号: 391384
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: n1[nH]c(cc1CNC(=O)c1ccc(CN2CCCCC2)cc1)COC
• Canonical SMILES: COCc1[nH]nc(c1)CNC(=O)c1ccc(cc1)CN1CCCCC1
• InChI: InChI=1S/C19H26N4O2/c1-25-14-18-11-17(21-22-18)12-20-19(24)16-7-5-15(6-8-16)13-23-9-3-2-4-10-23/h5-8,11H,2-4,9-10,12-14H2,1H3,(H,20,24)(H,21,22)
• InChIKey: QCXNUBSNHAMTKL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-4-(piperidin-1-ylmethyl)benzamide
• IUPAC传统名: N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-4-(piperidin-1-ylmethyl)benzamide
• 别名: N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-4-(1-piperidinylmethyl)benzamide

理论计算性质

JChem

• Acid pKa: 11.779072
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.4286873
• LogD (pH = 7.4): 0.18830073
• Log P: 1.745232
• 摩尔折射率: 99.9402 cm^3
• 极化性: 37.614613 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: 1.32
• LOG S: -2.82
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 7