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

• ChemBase编号: 414649
• 分子式: C26H29N5O2
• 平均质量: 443.54076
• 单一同位素质量: 443.23212519
• SMILES: c1(n(ncc1)C1CCN(Cc2[nH]c3c(c2)cccc3)CC1)NC(=O)C(c1ccccc1)OC
• Canonical SMILES: COC(c1ccccc1)C(=O)Nc1ccnn1C1CCN(CC1)Cc1cc2c([nH]1)cccc2
• InChI: InChI=1S/C26H29N5O2/c1-33-25(19-7-3-2-4-8-19)26(32)29-24-11-14-27-31(24)22-12-15-30(16-13-22)18-21-17-20-9-5-6-10-23(20)28-21/h2-11,14,17,22,25,28H,12-13,15-16,18H2,1H3,(H,29,32)
• InChIKey: XUNDRADRJINRPK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.70722
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.5457327
• LogD (pH = 7.4): 2.3177073
• Log P: 3.2604575
• 摩尔折射率: 140.9167 cm^3
• 极化性: 50.717384 Å^3
• 极化表面积: 75.18 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: 5
• 质子供体: 2
• Log P: 2.87
• LOG S: -5.77
• 极化表面积: 75.18 Å^2
• 可自由旋转的化学键: 6