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

• ChemBase编号: 751799
• 分子式: C19H25N3OS
• 平均质量: 343.4863
• 单一同位素质量: 343.17183344
• SMILES: c1(c(nns1)C(C)C)CN1CCC(CC1)(C(=O)C)c1ccccc1
• Canonical SMILES: CC(=O)C1(CCN(CC1)Cc1snnc1C(C)C)c1ccccc1
• InChI: InChI=1S/C19H25N3OS/c1-14(2)18-17(24-21-20-18)13-22-11-9-19(10-12-22,15(3)23)16-7-5-4-6-8-16/h4-8,14H,9-13H2,1-3H3
• InChIKey: CLDLIUCEIGHFFV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.635843
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.155569
• LogD (pH = 7.4): 3.7739792
• Log P: 4.1032662
• 摩尔折射率: 99.0047 cm^3
• 极化性: 37.888283 Å^3
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.12
• LOG S: -3.36
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 5