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

• ChemBase编号: 378060
• 分子式: C25H31N5O2S
• 平均质量: 465.61094
• 单一同位素质量: 465.21984626
• SMILES: c1(nc(sc1)C)C(=O)N1CCC(C(N(C(=O)Cn2nccc2)C)Cc2c(C)cccc2)CC1
• Canonical SMILES: Cc1scc(n1)C(=O)N1CCC(CC1)C(N(C(=O)Cn1cccn1)C)Cc1ccccc1C
• InChI: InChI=1S/C25H31N5O2S/c1-18-7-4-5-8-21(18)15-23(28(3)24(31)16-30-12-6-11-26-30)20-9-13-29(14-10-20)25(32)22-17-33-19(2)27-22/h4-8,11-12,17,20,23H,9-10,13-16H2,1-3H3
• InChIKey: MTPHVWPSNCQGOM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-{1-[1-(2-methyl-1,3-thiazole-4-carbonyl)piperidin-4-yl]-2-(2-methylphenyl)ethyl}-2-(1H-pyrazol-1-yl)acetamide
• IUPAC传统名: N-methyl-N-{1-[1-(2-methyl-1,3-thiazole-4-carbonyl)piperidin-4-yl]-2-(2-methylphenyl)ethyl}-2-(pyrazol-1-yl)acetamide
• 别名: N-methyl-N-(2-(2-methylphenyl)-1-{1-[(2-methyl-1,3-thiazol-4-yl)carbonyl]-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): 2.8418896
• LogD (pH = 7.4): 2.8420036
• Log P: 2.842005
• 摩尔折射率: 141.2285 cm^3
• 极化性: 49.380737 Å^3
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.44
• LOG S: -4.69
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 7