N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]-4-(4-methylphenoxy)piperidine-4-carboxamide

• ChemBase编号: 464365
• 分子式: C17H22N4O2S
• 平均质量: 346.44718
• 单一同位素质量: 346.14634696
• SMILES: n1nc(c(s1)CNC(=O)C1(Oc2ccc(cc2)C)CCNCC1)C
• Canonical SMILES: Cc1ccc(cc1)OC1(CCNCC1)C(=O)NCc1snnc1C
• InChI: InChI=1S/C17H22N4O2S/c1-12-3-5-14(6-4-12)23-17(7-9-18-10-8-17)16(22)19-11-15-13(2)20-21-24-15/h3-6,18H,7-11H2,1-2H3,(H,19,22)
• InChIKey: YMHMKOMYMFNBHU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]-4-(4-methylphenoxy)piperidine-4-carboxamide
• IUPAC传统名: N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]-4-(4-methylphenoxy)piperidine-4-carboxamide
• 别名: 4-(4-methylphenoxy)-N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]piperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.811286
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.514518
• LogD (pH = 7.4): -0.50372607
• Log P: 1.6726384
• 摩尔折射率: 93.8483 cm^3
• 极化性: 35.970806 Å^3
• 极化表面积: 76.14 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: 5
• 质子供体: 2
• Log P: 0.84
• LOG S: -2.45
• 极化表面积: 76.14 Å^2
• 可自由旋转的化学键: 5