N-(1-methylpiperidin-4-yl)-N-(2-phenylethyl)-1,2,5-thiadiazole-3-carboxamide

• ChemBase编号: 455688
• 分子式: C17H22N4OS
• 平均质量: 330.44778
• 单一同位素质量: 330.15143234
• SMILES: C(=O)(c1nsnc1)N(CCc1ccccc1)C1CCN(CC1)C
• Canonical SMILES: CN1CCC(CC1)N(C(=O)c1nsnc1)CCc1ccccc1
• InChI: InChI=1S/C17H22N4OS/c1-20-10-8-15(9-11-20)21(17(22)16-13-18-23-19-16)12-7-14-5-3-2-4-6-14/h2-6,13,15H,7-12H2,1H3
• InChIKey: YMIKITOIAYKZRX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-methylpiperidin-4-yl)-N-(2-phenylethyl)-1,2,5-thiadiazole-3-carboxamide
• IUPAC传统名: N-(1-methylpiperidin-4-yl)-N-(2-phenylethyl)-1,2,5-thiadiazole-3-carboxamide
• 别名: N-(1-methyl-4-piperidinyl)-N-(2-phenylethyl)-1,2,5-thiadiazole-3-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.641096
• LogD (pH = 7.4): 1.130487
• Log P: 2.0794806
• 摩尔折射率: 94.1527 cm^3
• 极化性: 35.24704 Å^3
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.01
• LOG S: -4.18
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 5