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

• ChemBase编号: 612501
• 分子式: C18H24N4OS
• 平均质量: 344.47436
• 单一同位素质量: 344.16708241
• SMILES: n1nc(sc1CCNC(=O)CN1CC(c2ccccc2)CCC1)C
• Canonical SMILES: O=C(CN1CCCC(C1)c1ccccc1)NCCc1nnc(s1)C
• InChI: InChI=1S/C18H24N4OS/c1-14-20-21-18(24-14)9-10-19-17(23)13-22-11-5-8-16(12-22)15-6-3-2-4-7-15/h2-4,6-7,16H,5,8-13H2,1H3,(H,19,23)
• InChIKey: YOFQSSBWMWOWKU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.115288
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.80374235
• LogD (pH = 7.4): 0.89834785
• Log P: 1.3667923
• 摩尔折射率: 97.9111 cm^3
• 极化性: 37.10113 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: 2.36
• LOG S: -3.73
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 6