2-(dimethylamino)-N-methyl-N-{2-phenyl-1-[1-(1,2,5-thiadiazole-3-carbonyl)piperidin-4-yl]ethyl}acetamide

• ChemBase编号: 576028
• 分子式: C21H29N5O2S
• 平均质量: 415.55226
• 单一同位素质量: 415.20419619
• SMILES: c1(C(=O)N2CCC(C(N(C(=O)CN(C)C)C)Cc3ccccc3)CC2)nsnc1
• Canonical SMILES: CN(CC(=O)N(C(C1CCN(CC1)C(=O)c1cnsn1)Cc1ccccc1)C)C
• InChI: InChI=1S/C21H29N5O2S/c1-24(2)15-20(27)25(3)19(13-16-7-5-4-6-8-16)17-9-11-26(12-10-17)21(28)18-14-22-29-23-18/h4-8,14,17,19H,9-13,15H2,1-3H3
• InChIKey: BYLQQZJGRHQMFD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-N-methyl-N-{2-phenyl-1-[1-(1,2,5-thiadiazole-3-carbonyl)piperidin-4-yl]ethyl}acetamide
• IUPAC传统名: 2-(dimethylamino)-N-methyl-N-{2-phenyl-1-[1-(1,2,5-thiadiazole-3-carbonyl)piperidin-4-yl]ethyl}acetamide
• 别名: N~1~,N~2~,N~2~-trimethyl-N~1~-{2-phenyl-1-[1-(1,2,5-thiadiazol-3-ylcarbonyl)-4-piperidinyl]ethyl}glycinamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.27212623
• LogD (pH = 7.4): 1.3647877
• Log P: 1.7182413
• 摩尔折射率: 116.3411 cm^3
• 极化性: 43.837116 Å^3
• 极化表面积: 69.64 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: 1.87
• LOG S: -1.44
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 6