2-methoxy-N-{1-[1-(quinolin-2-ylmethyl)piperidin-4-yl]-1H-pyrazol-5-yl}benzamide

• ChemBase编号: 845914
• 分子式: C26H27N5O2
• 平均质量: 441.52488
• 单一同位素质量: 441.21647513
• SMILES: c1(n(ncc1)C1CCN(Cc2nc3c(cc2)cccc3)CC1)NC(=O)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1C(=O)Nc1ccnn1C1CCN(CC1)Cc1ccc2c(n1)cccc2
• InChI: InChI=1S/C26H27N5O2/c1-33-24-9-5-3-7-22(24)26(32)29-25-12-15-27-31(25)21-13-16-30(17-14-21)18-20-11-10-19-6-2-4-8-23(19)28-20/h2-12,15,21H,13-14,16-18H2,1H3,(H,29,32)
• InChIKey: AWLHEJUVLREYNZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-N-{1-[1-(quinolin-2-ylmethyl)piperidin-4-yl]-1H-pyrazol-5-yl}benzamide
• IUPAC传统名: 2-methoxy-N-{2-[1-(quinolin-2-ylmethyl)piperidin-4-yl]pyrazol-3-yl}benzamide
• 别名: 2-methoxy-N-{1-[1-(2-quinolinylmethyl)-4-piperidinyl]-1H-pyrazol-5-yl}benzamide

理论计算性质

JChem

• Acid pKa: 13.291689
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2581981
• LogD (pH = 7.4): 2.9560716
• Log P: 3.4150162
• 摩尔折射率: 139.6742 cm^3
• 极化性: 50.253906 Å^3
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.93
• LOG S: -5.58
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 5