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

• ChemBase编号: 703375
• 分子式: C25H38N4OS
• 平均质量: 442.66042
• 单一同位素质量: 442.27663286
• SMILES: c1(n(ncc1)C1CCN(C(CC(SC)(C)C)C)CC1)NC(=O)CCCc1ccccc1
• Canonical SMILES: CSC(CC(N1CCC(CC1)n1nccc1NC(=O)CCCc1ccccc1)C)(C)C
• InChI: InChI=1S/C25H38N4OS/c1-20(19-25(2,3)31-4)28-17-14-22(15-18-28)29-23(13-16-26-29)27-24(30)12-8-11-21-9-6-5-7-10-21/h5-7,9-10,13,16,20,22H,8,11-12,14-15,17-19H2,1-4H3,(H,27,30)
• InChIKey: HAHXNSMHKNNBLP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true
• Acid pKa: 13.525995
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.9419368
• LogD (pH = 7.4): 1.9240309
• Log P: 4.3927975
• 摩尔折射率: 143.8642 cm^3
• 极化性: 51.18581 Å^3

Provided by Chembridge

• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 9
• 质子受体: 4
• 质子供体: 1
• Log P: 4.36
• LOG S: -6.75