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

• ChemBase编号: 361187
• 分子式: C22H32N4OS
• 平均质量: 400.58068
• 单一同位素质量: 400.22968266
• SMILES: c1(n(ncc1)C1CCN(CC1)C(CSC)C)NC(=O)CCCc1ccccc1
• Canonical SMILES: CSCC(N1CCC(CC1)n1nccc1NC(=O)CCCc1ccccc1)C
• InChI: InChI=1S/C22H32N4OS/c1-18(17-28-2)25-15-12-20(13-16-25)26-21(11-14-23-26)24-22(27)10-6-9-19-7-4-3-5-8-19/h3-5,7-8,11,14,18,20H,6,9-10,12-13,15-17H2,1-2H3,(H,24,27)
• InChIKey: BHYAULUEHLOREL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.525908
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.40866125
• LogD (pH = 7.4): 1.9131988
• Log P: 3.6873348
• 摩尔折射率: 129.9974 cm^3
• 极化性: 45.65248 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: 3.36
• LOG S: -6.01
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 8