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

• ChemBase编号: 416506
• 分子式: C26H32N4O
• 平均质量: 416.55848
• 单一同位素质量: 416.25761166
• SMILES: c1(n(ncc1)C1CCN(Cc2c(C)cccc2)CC1)NC(=O)CCCc1ccccc1
• Canonical SMILES: O=C(Nc1ccnn1C1CCN(CC1)Cc1ccccc1C)CCCc1ccccc1
• InChI: InChI=1S/C26H32N4O/c1-21-8-5-6-12-23(21)20-29-18-15-24(16-19-29)30-25(14-17-27-30)28-26(31)13-7-11-22-9-3-2-4-10-22/h2-6,8-10,12,14,17,24H,7,11,13,15-16,18-20H2,1H3,(H,28,31)
• InChIKey: LMOPYYKFCHEDHC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.525901
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5377289
• LogD (pH = 7.4): 3.1509101
• Log P: 4.716285
• 摩尔折射率: 138.1065 cm^3
• 极化性: 48.44218 Å^3
• 极化表面积: 50.16 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: 4
• 质子供体: 1
• Log P: 4.45
• LOG S: -6.54
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 8