N-[(5-ethyl-1,3,4-thiadiazol-2-yl)methyl]-2-(3-phenylpiperidin-1-yl)acetamide

• ChemBase编号: 619020
• 分子式: C18H24N4OS
• 平均质量: 344.47436
• 单一同位素质量: 344.16708241
• SMILES: n1nc(sc1CNC(=O)CN1CC(c2ccccc2)CCC1)CC
• Canonical SMILES: CCc1nnc(s1)CNC(=O)CN1CCCC(C1)c1ccccc1
• InChI: InChI=1S/C18H24N4OS/c1-2-17-20-21-18(24-17)11-19-16(23)13-22-10-6-9-15(12-22)14-7-4-3-5-8-14/h3-5,7-8,15H,2,6,9-13H2,1H3,(H,19,23)
• InChIKey: VFXGJJQWUCPVBH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-ethyl-1,3,4-thiadiazol-2-yl)methyl]-2-(3-phenylpiperidin-1-yl)acetamide
• IUPAC传统名: N-[(5-ethyl-1,3,4-thiadiazol-2-yl)methyl]-2-(3-phenylpiperidin-1-yl)acetamide
• 别名: N-[(5-ethyl-1,3,4-thiadiazol-2-yl)methyl]-2-(3-phenyl-1-piperidinyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.017367
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.30751863
• LogD (pH = 7.4): 1.6807505
• Log P: 1.8303154
• 摩尔折射率: 97.8386 cm^3
• 极化性: 37.10165 Å^3
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.03
• LOG S: -4.3
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 6