1-{1-[2-(dimethyl-1,3-thiazol-5-yl)acetyl]piperidin-4-yl}-2,3-dihydro-1H-1,3-benzodiazol-2-one

• ChemBase编号: 531153
• 分子式: C19H22N4O2S
• 平均质量: 370.46858
• 单一同位素质量: 370.14634696
• SMILES: c1(=O)n(c2c([nH]1)cccc2)C1CCN(C(=O)Cc2sc(nc2C)C)CC1
• Canonical SMILES: O=C(N1CCC(CC1)n1c(=O)[nH]c2c1cccc2)Cc1sc(nc1C)C
• InChI: InChI=1S/C19H22N4O2S/c1-12-17(26-13(2)20-12)11-18(24)22-9-7-14(8-10-22)23-16-6-4-3-5-15(16)21-19(23)25/h3-6,14H,7-11H2,1-2H3,(H,21,25)
• InChIKey: JICDXNXZOHDJBV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[2-(dimethyl-1,3-thiazol-5-yl)acetyl]piperidin-4-yl}-2,3-dihydro-1H-1,3-benzodiazol-2-one
• IUPAC传统名: 1-{1-[2-(dimethyl-1,3-thiazol-5-yl)acetyl]piperidin-4-yl}-3H-1,3-benzodiazol-2-one
• 别名: 1-{1-[(2,4-dimethyl-1,3-thiazol-5-yl)acetyl]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): 1.322236
• LogD (pH = 7.4): 1.3240911
• Log P: 1.3241161
• 摩尔折射率: 101.5796 cm^3
• 极化性: 38.05096 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: 1.91
• LOG S: -3.53
• 极化表面积: 70.99 Å^2
• 可自由旋转的化学键: 3