N-[(5-ethyl-1,3,4-thiadiazol-2-yl)methyl]-3-(piperidin-4-ylmethyl)benzamide

• ChemBase编号: 316604
• 分子式: C18H24N4OS
• 平均质量: 344.47436
• 单一同位素质量: 344.16708241
• SMILES: n1nc(sc1CNC(=O)c1cc(CC2CCNCC2)ccc1)CC
• Canonical SMILES: CCc1nnc(s1)CNC(=O)c1cccc(c1)CC1CCNCC1
• InChI: InChI=1S/C18H24N4OS/c1-2-16-21-22-17(24-16)12-20-18(23)15-5-3-4-14(11-15)10-13-6-8-19-9-7-13/h3-5,11,13,19H,2,6-10,12H2,1H3,(H,20,23)
• InChIKey: IPRFUVLPWCCSNQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-ethyl-1,3,4-thiadiazol-2-yl)methyl]-3-(piperidin-4-ylmethyl)benzamide
• IUPAC传统名: N-[(5-ethyl-1,3,4-thiadiazol-2-yl)methyl]-3-(piperidin-4-ylmethyl)benzamide
• 别名: N-[(5-ethyl-1,3,4-thiadiazol-2-yl)methyl]-3-(4-piperidinylmethyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.676695
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.2380862
• LogD (pH = 7.4): -0.78117335
• Log P: 1.993482
• 摩尔折射率: 98.3935 cm^3
• 极化性: 36.885887 Å^3
• 极化表面积: 66.91 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: 2
• Log P: 2.05
• LOG S: -3.46
• 极化表面积: 66.91 Å^2
• 可自由旋转的化学键: 6