3-methyl-N-(1-{1-[2-(3-methylphenyl)acetyl]piperidin-4-yl}-1H-pyrazol-5-yl)butanamide

• ChemBase编号: 336597
• 分子式: C22H30N4O2
• 平均质量: 382.4992
• 单一同位素质量: 382.23687622
• SMILES: c1(n(ncc1)C1CCN(C(=O)Cc2cc(ccc2)C)CC1)NC(=O)CC(C)C
• Canonical SMILES: CC(CC(=O)Nc1ccnn1C1CCN(CC1)C(=O)Cc1cccc(c1)C)C
• InChI: InChI=1S/C22H30N4O2/c1-16(2)13-21(27)24-20-7-10-23-26(20)19-8-11-25(12-9-19)22(28)15-18-6-4-5-17(3)14-18/h4-7,10,14,16,19H,8-9,11-13,15H2,1-3H3,(H,24,27)
• InChIKey: BEDDHFDDOUUBSK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.5198145
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.761618
• LogD (pH = 7.4): 2.7616913
• Log P: 2.7616925
• 摩尔折射率: 122.3396 cm^3
• 极化性: 42.269554 Å^3
• 极化表面积: 67.23 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: 1
• Log P: 4.04
• LOG S: -6.25
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 5