N-(1-{1-[(1-methyl-1H-indol-3-yl)methyl]piperidin-4-yl}-1H-pyrazol-5-yl)-3-phenylpropanamide

• ChemBase编号: 425008
• 分子式: C27H31N5O
• 平均质量: 441.56794
• 单一同位素质量: 441.25286064
• SMILES: c1(cn(c2c1cccc2)C)CN1CCC(n2c(NC(=O)CCc3ccccc3)ccn2)CC1
• Canonical SMILES: O=C(Nc1ccnn1C1CCN(CC1)Cc1cn(c2c1cccc2)C)CCc1ccccc1
• InChI: InChI=1S/C27H31N5O/c1-30-19-22(24-9-5-6-10-25(24)30)20-31-17-14-23(15-18-31)32-26(13-16-28-32)29-27(33)12-11-21-7-3-2-4-8-21/h2-10,13,16,19,23H,11-12,14-15,17-18,20H2,1H3,(H,29,33)
• InChIKey: ATQXZEWNAXSQEA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.518058
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.8329681
• LogD (pH = 7.4): 2.377346
• Log P: 4.080733
• 摩尔折射率: 144.4475 cm^3
• 极化性: 51.818493 Å^3
• 极化表面积: 55.09 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: 1
• Log P: 4.08
• LOG S: -7.25
• 极化表面积: 55.09 Å^2
• 可自由旋转的化学键: 7