N-methyl-N-(1-{1-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]piperidin-4-yl}-2-(2-methylphenyl)ethyl)-2-(1H-pyrazol-1-yl)acetamide

• ChemBase编号: 344826
• 分子式: C27H35N5O2S
• 平均质量: 493.6641
• 单一同位素质量: 493.25114639
• SMILES: C(=O)(N(C(Cc1c(C)cccc1)C1CCN(C(=O)CCc2c(ncs2)C)CC1)C)Cn1nccc1
• Canonical SMILES: O=C(N(C(C1CCN(CC1)C(=O)CCc1scnc1C)Cc1ccccc1C)C)Cn1cccn1
• InChI: InChI=1S/C27H35N5O2S/c1-20-7-4-5-8-23(20)17-24(30(3)27(34)18-32-14-6-13-29-32)22-11-15-31(16-12-22)26(33)10-9-25-21(2)28-19-35-25/h4-8,13-14,19,22,24H,9-12,15-18H2,1-3H3
• InChIKey: PAAINIPPWAAOEJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-(1-{1-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]piperidin-4-yl}-2-(2-methylphenyl)ethyl)-2-(1H-pyrazol-1-yl)acetamide
• IUPAC传统名: N-methyl-N-(1-{1-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]piperidin-4-yl}-2-(2-methylphenyl)ethyl)-2-(pyrazol-1-yl)acetamide
• 别名: N-methyl-N-(2-(2-methylphenyl)-1-{1-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]-4-piperidinyl}ethyl)-2-(1H-pyrazol-1-yl)acetamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.0211878
• LogD (pH = 7.4): 3.021628
• Log P: 3.0216336
• 摩尔折射率: 150.3418 cm^3
• 极化性: 53.25492 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: 2.28
• LOG S: -4.6
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 9