1-[1-(2-ethyl-4-methyl-1,3-thiazole-5-carbonyl)piperidin-4-yl]-2,3-dihydro-1H-1,3-benzodiazol-2-one

• ChemBase编号: 482727
• 分子式: C19H22N4O2S
• 平均质量: 370.46858
• 单一同位素质量: 370.14634696
• SMILES: c1(C(=O)N2CCC(n3c(=O)[nH]c4c3cccc4)CC2)c(nc(s1)CC)C
• Canonical SMILES: CCc1nc(c(s1)C(=O)N1CCC(CC1)n1c(=O)[nH]c2c1cccc2)C
• InChI: InChI=1S/C19H22N4O2S/c1-3-16-20-12(2)17(26-16)18(24)22-10-8-13(9-11-22)23-15-7-5-4-6-14(15)21-19(23)25/h4-7,13H,3,8-11H2,1-2H3,(H,21,25)
• InChIKey: SNJIUZNGKZVBNQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(2-ethyl-4-methyl-1,3-thiazole-5-carbonyl)piperidin-4-yl]-2,3-dihydro-1H-1,3-benzodiazol-2-one
• IUPAC传统名: 1-[1-(2-ethyl-4-methyl-1,3-thiazole-5-carbonyl)piperidin-4-yl]-3H-1,3-benzodiazol-2-one
• 别名: 1-{1-[(2-ethyl-4-methyl-1,3-thiazol-5-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): 2.0444164
• LogD (pH = 7.4): 2.0444844
• Log P: 2.0444865
• 摩尔折射率: 102.1551 cm^3
• 极化性: 37.859547 Å^3
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.44
• LOG S: -3.13
• 极化表面积: 70.99 Å^2
• 可自由旋转的化学键: 3