N-(1-{1-[3-(3-methoxyphenyl)propanoyl]piperidin-4-yl}-1H-pyrazol-5-yl)-3-methylbutanamide

• ChemBase编号: 350404
• 分子式: C23H32N4O3
• 平均质量: 412.52518
• 单一同位素质量: 412.2474409
• SMILES: c1(n(ncc1)C1CCN(C(=O)CCc2cc(OC)ccc2)CC1)NC(=O)CC(C)C
• Canonical SMILES: COc1cccc(c1)CCC(=O)N1CCC(CC1)n1nccc1NC(=O)CC(C)C
• InChI: InChI=1S/C23H32N4O3/c1-17(2)15-22(28)25-21-9-12-24-27(21)19-10-13-26(14-11-19)23(29)8-7-18-5-4-6-20(16-18)30-3/h4-6,9,12,16-17,19H,7-8,10-11,13-15H2,1-3H3,(H,25,28)
• InChIKey: ORJHCYHGXZFQOS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.5198145
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5350938
• LogD (pH = 7.4): 2.5351672
• Log P: 2.5351686
• 摩尔折射率: 128.3626 cm^3
• 极化性: 44.87033 Å^3
• 极化表面积: 76.46 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: 1
• Log P: 1.81
• LOG S: -5.87
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 6