1-{1-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]piperidin-3-yl}-3-phenylpropan-1-one

• ChemBase编号: 631288
• 分子式: C18H23N3OS
• 平均质量: 329.45972
• 单一同位素质量: 329.15618337
• SMILES: c1(c(nns1)C)CN1CC(C(=O)CCc2ccccc2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)Cc1snnc1C)CCc1ccccc1
• InChI: InChI=1S/C18H23N3OS/c1-14-18(23-20-19-14)13-21-11-5-8-16(12-21)17(22)10-9-15-6-3-2-4-7-15/h2-4,6-7,16H,5,8-13H2,1H3
• InChIKey: QWFZUTZLKQQDFS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]piperidin-3-yl}-3-phenylpropan-1-one
• IUPAC传统名: 1-{1-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]piperidin-3-yl}-3-phenylpropan-1-one
• 别名: 1-{1-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]-3-piperidinyl}-3-phenyl-1-propanone

理论计算性质

JChem

• Acid pKa: 19.11118
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.8987607
• LogD (pH = 7.4): 3.390694
• Log P: 3.6047418
• 摩尔折射率: 94.3762 cm^3
• 极化性: 36.049133 Å^3
• 极化表面积: 46.09 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: 0
• Log P: 2.83
• LOG S: -3.01
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 6