4-methyl-N-[1-(3-phenylpropyl)piperidin-3-yl]-1,2,3-thiadiazole-5-carboxamide

• ChemBase编号: 456984
• 分子式: C18H24N4OS
• 平均质量: 344.47436
• 单一同位素质量: 344.16708241
• SMILES: c1(C(=O)NC2CN(CCCc3ccccc3)CCC2)c(nns1)C
• Canonical SMILES: O=C(c1snnc1C)NC1CCCN(C1)CCCc1ccccc1
• InChI: InChI=1S/C18H24N4OS/c1-14-17(24-21-20-14)18(23)19-16-10-6-12-22(13-16)11-5-9-15-7-3-2-4-8-15/h2-4,7-8,16H,5-6,9-13H2,1H3,(H,19,23)
• InChIKey: ZXPBVMMOUJKZAK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-N-[1-(3-phenylpropyl)piperidin-3-yl]-1,2,3-thiadiazole-5-carboxamide
• IUPAC传统名: 4-methyl-N-[1-(3-phenylpropyl)piperidin-3-yl]-1,2,3-thiadiazole-5-carboxamide
• 别名: 4-methyl-N-[1-(3-phenylpropyl)-3-piperidinyl]-1,2,3-thiadiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.623291
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6680804
• LogD (pH = 7.4): 2.3709543
• Log P: 2.8420215
• 摩尔折射率: 97.9056 cm^3
• 极化性: 36.92044 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: 2.75
• LOG S: -4.05
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 6