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

• ChemBase编号: 335565
• 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)CCc2c(ncs2)C)CC1
• Canonical SMILES: O=C(N1CCC(CC1)n1c(=O)[nH]c2c1cccc2)CCc1scnc1C
• InChI: InChI=1S/C19H22N4O2S/c1-13-17(26-12-20-13)6-7-18(24)22-10-8-14(9-11-22)23-16-5-3-2-4-15(16)21-19(23)25/h2-5,12,14H,6-11H2,1H3,(H,21,25)
• InChIKey: XYJQJJLAKPXQLF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]piperidin-4-yl}-2,3-dihydro-1H-1,3-benzodiazol-2-one
• IUPAC传统名: 1-{1-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]piperidin-4-yl}-3H-1,3-benzodiazol-2-one
• 别名: 1-{1-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]-4-piperidinyl}-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): 1.6452867
• LogD (pH = 7.4): 1.6456145
• Log P: 1.6456201
• 摩尔折射率: 101.8939 cm^3
• 极化性: 38.130447 Å^3
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.76
• LOG S: -3.4
• 极化表面积: 70.99 Å^2
• 可自由旋转的化学键: 4