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

• ChemBase编号: 427728
• 分子式: C26H32N4OS
• 平均质量: 448.62348
• 单一同位素质量: 448.22968266
• SMILES: c1(n(ncc1)C1CCN(CC1)Cc1ccc(SC)cc1)NC(=O)CCCc1ccccc1
• Canonical SMILES: CSc1ccc(cc1)CN1CCC(CC1)n1nccc1NC(=O)CCCc1ccccc1
• InChI: InChI=1S/C26H32N4OS/c1-32-24-12-10-22(11-13-24)20-29-18-15-23(16-19-29)30-25(14-17-27-30)28-26(31)9-5-8-21-6-3-2-4-7-21/h2-4,6-7,10-14,17,23H,5,8-9,15-16,18-20H2,1H3,(H,28,31)
• InChIKey: FVXJBIBSUXZZOB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.525891
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1965902
• LogD (pH = 7.4): 3.9707625
• Log P: 4.831081
• 摩尔折射率: 145.8242 cm^3
• 极化性: 51.555576 Å^3
• 极化表面积: 50.16 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: 4
• 质子供体: 1
• Log P: 4.56
• LOG S: -7.08
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 8