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

• ChemBase编号: 571390
• 分子式: C25H27N5O
• 平均质量: 413.51478
• 单一同位素质量: 413.22156051
• SMILES: c1(n(ncc1)C1CCN(Cc2c[nH]c3c2cccc3)CC1)NC(=O)Cc1ccccc1
• Canonical SMILES: O=C(Nc1ccnn1C1CCN(CC1)Cc1c[nH]c2c1cccc2)Cc1ccccc1
• InChI: InChI=1S/C25H27N5O/c31-25(16-19-6-2-1-3-7-19)28-24-10-13-27-30(24)21-11-14-29(15-12-21)18-20-17-26-23-9-5-4-8-22(20)23/h1-10,13,17,21,26H,11-12,14-16,18H2,(H,28,31)
• InChIKey: KTOXMPPOGFHZAC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.408801
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.1846182
• LogD (pH = 7.4): 1.7513032
• Log P: 3.4124882
• 摩尔折射率: 134.9498 cm^3
• 极化性: 48.20881 Å^3
• 极化表面积: 65.95 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: 4
• 质子供体: 2
• Log P: 3.06
• LOG S: -6.11
• 极化表面积: 65.95 Å^2
• 可自由旋转的化学键: 6