1-[1-(dimethyl-1,3-thiazole-4-carbonyl)piperidin-4-yl]-2,3-dihydro-1H-1,3-benzodiazol-2-one

• ChemBase编号: 506851
• 分子式: C18H20N4O2S
• 平均质量: 356.442
• 单一同位素质量: 356.1306969
• SMILES: c1(nc(sc1C)C)C(=O)N1CCC(n2c(=O)[nH]c3c2cccc3)CC1
• Canonical SMILES: Cc1sc(c(n1)C(=O)N1CCC(CC1)n1c(=O)[nH]c2c1cccc2)C
• InChI: InChI=1S/C18H20N4O2S/c1-11-16(19-12(2)25-11)17(23)21-9-7-13(8-10-21)22-15-6-4-3-5-14(15)20-18(22)24/h3-6,13H,7-10H2,1-2H3,(H,20,24)
• InChIKey: SPKKEALTFDNMPY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(dimethyl-1,3-thiazole-4-carbonyl)piperidin-4-yl]-2,3-dihydro-1H-1,3-benzodiazol-2-one
• IUPAC传统名: 1-[1-(dimethyl-1,3-thiazole-4-carbonyl)piperidin-4-yl]-3H-1,3-benzodiazol-2-one
• 别名: 1-{1-[(2,5-dimethyl-1,3-thiazol-4-yl)carbonyl]piperidin-4-yl}-1,3-dihydro-2H-benzimidazol-2-one

理论计算性质

JChem

• Acid pKa: 12.898571
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1118379
• LogD (pH = 7.4): 2.1118507
• Log P: 2.1118524
• 摩尔折射率: 97.8369 cm^3
• 极化性: 36.025772 Å^3
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.91
• LOG S: -2.58
• 极化表面积: 70.99 Å^2
• 可自由旋转的化学键: 2