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

• ChemBase编号: 516963
• 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(OCC2CN(CCC2)C)ccc1)c1nsnc1
• Canonical SMILES: CN1CCCC(C1)COc1cccc(c1)CN(C(=O)c1cnsn1)C1CC1
• InChI: InChI=1S/C20H26N4O2S/c1-23-9-3-5-16(12-23)14-26-18-6-2-4-15(10-18)13-24(17-7-8-17)20(25)19-11-21-27-22-19/h2,4,6,10-11,16-17H,3,5,7-9,12-14H2,1H3
• InChIKey: HAFARXLVASVHDE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-N-({3-[(1-methylpiperidin-3-yl)methoxy]phenyl}methyl)-1,2,5-thiadiazole-3-carboxamide
• IUPAC传统名: N-cyclopropyl-N-({3-[(1-methylpiperidin-3-yl)methoxy]phenyl}methyl)-1,2,5-thiadiazole-3-carboxamide
• 别名: N-cyclopropyl-N-{3-[(1-methyl-3-piperidinyl)methoxy]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): -0.5935977
• LogD (pH = 7.4): 1.0057157
• Log P: 2.6008701
• 摩尔折射率: 107.7913 cm^3
• 极化性: 40.728218 Å^3
• 极化表面积: 58.56 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: 2.87
• LOG S: -4.03
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 7