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

• ChemBase编号: 478102
• 分子式: C26H32N4O
• 平均质量: 416.55848
• 单一同位素质量: 416.25761166
• SMILES: c1(n(ncc1)C1CCN(Cc2cc(ccc2)C)CC1)NC(=O)CCCc1ccccc1
• Canonical SMILES: Cc1cccc(c1)CN1CCC(CC1)n1nccc1NC(=O)CCCc1ccccc1
• InChI: InChI=1S/C26H32N4O/c1-21-7-5-11-23(19-21)20-29-17-14-24(15-18-29)30-25(13-16-27-30)28-26(31)12-6-10-22-8-3-2-4-9-22/h2-5,7-9,11,13,16,19,24H,6,10,12,14-15,17-18,20H2,1H3,(H,28,31)
• InChIKey: VSHWBUCBWJKYDM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.525897
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6268592
• LogD (pH = 7.4): 3.3010864
• Log P: 4.716285
• 摩尔折射率: 138.1065 cm^3
• 极化性: 48.441956 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: 4.5
• LOG S: -6.85
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 8