N-methyl-N-(1-{1-[3-(3-methyl-1H-pyrazol-1-yl)propanoyl]piperidin-4-yl}-2-phenylethyl)-2-(1H-pyrazol-1-yl)acetamide

• ChemBase编号: 430520
• 分子式: C26H34N6O2
• 平均质量: 462.58716
• 单一同位素质量: 462.27432436
• SMILES: C(=O)(N(C(C1CCN(C(=O)CCn2nc(cc2)C)CC1)Cc1ccccc1)C)Cn1nccc1
• Canonical SMILES: O=C(N(C(C1CCN(CC1)C(=O)CCn1ccc(n1)C)Cc1ccccc1)C)Cn1cccn1
• InChI: InChI=1S/C26H34N6O2/c1-21-9-17-31(28-21)18-12-25(33)30-15-10-23(11-16-30)24(19-22-7-4-3-5-8-22)29(2)26(34)20-32-14-6-13-27-32/h3-9,13-14,17,23-24H,10-12,15-16,18-20H2,1-2H3
• InChIKey: IDEWYPMVIQFUOB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-(1-{1-[3-(3-methyl-1H-pyrazol-1-yl)propanoyl]piperidin-4-yl}-2-phenylethyl)-2-(1H-pyrazol-1-yl)acetamide
• IUPAC传统名: N-methyl-N-(1-{1-[3-(3-methylpyrazol-1-yl)propanoyl]piperidin-4-yl}-2-phenylethyl)-2-(pyrazol-1-yl)acetamide
• 别名: N-methyl-N-(1-{1-[3-(3-methyl-1H-pyrazol-1-yl)propanoyl]-4-piperidinyl}-2-phenylethyl)-2-(1H-pyrazol-1-yl)acetamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7763318
• LogD (pH = 7.4): 1.7775041
• Log P: 1.7775191
• 摩尔折射率: 153.9329 cm^3
• 极化性: 50.52442 Å^3
• 极化表面积: 76.26 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.99
• LOG S: -4.22
• 极化表面积: 76.26 Å^2
• 可自由旋转的化学键: 9