N-cyclopropyl-N-({3-[2-(piperidin-1-yl)ethoxy]phenyl}methyl)-1,2,5-thiadiazole-3-carboxamide

• ChemBase编号: 855899
• 分子式: C20H26N4O2S
• 平均质量: 386.51104
• 单一同位素质量: 386.17764709
• SMILES: C(=O)(N(C1CC1)Cc1cc(OCCN2CCCCC2)ccc1)c1nsnc1
• Canonical SMILES: O=C(N(C1CC1)Cc1cccc(c1)OCCN1CCCCC1)c1nsnc1
• InChI: InChI=1S/C20H26N4O2S/c25-20(19-14-21-27-22-19)24(17-7-8-17)15-16-5-4-6-18(13-16)26-12-11-23-9-2-1-3-10-23/h4-6,13-14,17H,1-3,7-12,15H2
• InChIKey: IHAZZNIGHZGTSF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-N-({3-[2-(piperidin-1-yl)ethoxy]phenyl}methyl)-1,2,5-thiadiazole-3-carboxamide
• IUPAC传统名: N-cyclopropyl-N-({3-[2-(piperidin-1-yl)ethoxy]phenyl}methyl)-1,2,5-thiadiazole-3-carboxamide
• 别名: N-cyclopropyl-N-{3-[2-(1-piperidinyl)ethoxy]benzyl}-1,2,5-thiadiazole-3-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.17709637
• LogD (pH = 7.4): 1.4800788
• Log P: 2.9409173
• 摩尔折射率: 107.7821 cm^3
• 极化性: 40.728176 Å^3
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.53
• LOG S: -3.87
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 8