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

• ChemBase编号: 400935
• 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)CSc2ncccc2)CC1)C)Cn1nccc1
• Canonical SMILES: CN(C(C1CCN(CC1)C(=O)CSc1ccccn1)Cc1ccccc1C)C(=O)Cn1cccn1
• InChI: InChI=1S/C27H33N5O2S/c1-21-8-3-4-9-23(21)18-24(30(2)26(33)19-32-15-7-14-29-32)22-11-16-31(17-12-22)27(34)20-35-25-10-5-6-13-28-25/h3-10,13-15,22,24H,11-12,16-20H2,1-2H3
• InChIKey: UTCQKFCYRQHPMX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.791613
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.1854062
• LogD (pH = 7.4): 3.1883285
• Log P: 3.188366
• 摩尔折射率: 151.8429 cm^3
• 极化性: 54.038715 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: 3.1
• LOG S: -4.68
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 9