N-methyl-N-[2-(2-methylphenyl)-1-{1-[2-(pyridin-4-ylsulfanyl)acetyl]piperidin-4-yl}ethyl]-2-(1H-pyrazol-1-yl)acetamide

• ChemBase编号: 427261
• 分子式: C27H33N5O2S
• 平均质量: 491.64822
• 单一同位素质量: 491.23549632
• SMILES: C(=O)(N(C(Cc1c(C)cccc1)C1CCN(C(=O)CSc2ccncc2)CC1)C)Cn1nccc1
• Canonical SMILES: CN(C(C1CCN(CC1)C(=O)CSc1ccncc1)Cc1ccccc1C)C(=O)Cn1cccn1
• InChI: InChI=1S/C27H33N5O2S/c1-21-6-3-4-7-23(21)18-25(30(2)26(33)19-32-15-5-12-29-32)22-10-16-31(17-11-22)27(34)20-35-24-8-13-28-14-9-24/h3-9,12-15,22,25H,10-11,16-20H2,1-2H3
• InChIKey: AGJHESSUJYQBJF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[2-(2-methylphenyl)-1-{1-[2-(pyridin-4-ylsulfanyl)acetyl]piperidin-4-yl}ethyl]-2-(1H-pyrazol-1-yl)acetamide
• IUPAC传统名: N-methyl-N-[2-(2-methylphenyl)-1-{1-[2-(pyridin-4-ylsulfanyl)acetyl]piperidin-4-yl}ethyl]-2-(pyrazol-1-yl)acetamide
• 别名: N-methyl-N-(2-(2-methylphenyl)-1-{1-[(4-pyridinylthio)acetyl]-4-piperidinyl}ethyl)-2-(1H-pyrazol-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 18.848217
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.4918578
• LogD (pH = 7.4): 2.5924182
• Log P: 2.5939083
• 摩尔折射率: 151.5294 cm^3
• 极化性: 54.02293 Å^3
• 极化表面积: 71.33 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: 5
• 质子供体: 0
• Log P: 2.7
• LOG S: -3.95
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 9