N-{1-[1-(1H-indol-2-ylmethyl)piperidin-4-yl]-1H-pyrazol-5-yl}-3-phenoxypropanamide

• ChemBase编号: 391311
• 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)CCOc1ccccc1
• Canonical SMILES: O=C(Nc1ccnn1C1CCN(CC1)Cc1cc2c([nH]1)cccc2)CCOc1ccccc1
• InChI: InChI=1S/C26H29N5O2/c32-26(13-17-33-23-7-2-1-3-8-23)29-25-10-14-27-31(25)22-11-15-30(16-12-22)19-21-18-20-6-4-5-9-24(20)28-21/h1-10,14,18,22,28H,11-13,15-17,19H2,(H,29,32)
• InChIKey: NQYHEDLYSBYHGL-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}-3-phenoxypropanamide
• IUPAC传统名: N-{2-[1-(1H-indol-2-ylmethyl)piperidin-4-yl]pyrazol-3-yl}-3-phenoxypropanamide
• 别名: N-{1-[1-(1H-indol-2-ylmethyl)-4-piperidinyl]-1H-pyrazol-5-yl}-3-phenoxypropanamide

理论计算性质

JChem

• Acid pKa: 13.466561
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.5365151
• LogD (pH = 7.4): 2.308446
• Log P: 3.252066
• 摩尔折射率: 140.7669 cm^3
• 极化性: 50.708572 Å^3
• 极化表面积: 75.18 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: 5
• 质子供体: 2
• Log P: 3.44
• LOG S: -6.37
• 极化表面积: 75.18 Å^2
• 可自由旋转的化学键: 8