3-{2-[4-(4-methyl-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]-2-oxoethyl}-1λ6-thiolane-1,1-dione

• ChemBase编号: 832557
• 分子式: C19H25N3O3S
• 平均质量: 375.4851
• 单一同位素质量: 375.16166268
• SMILES: n1c([nH]c2c1c(ccc2)C)C1CCN(C(=O)CC2CS(=O)(=O)CC2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)c1nc2c([nH]1)cccc2C)CC1CCS(=O)(=O)C1
• InChI: InChI=1S/C19H25N3O3S/c1-13-3-2-4-16-18(13)21-19(20-16)15-5-8-22(9-6-15)17(23)11-14-7-10-26(24,25)12-14/h2-4,14-15H,5-12H2,1H3,(H,20,21)
• InChIKey: ZREANHYANCPNDC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[4-(4-methyl-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]-2-oxoethyl}-1λ^6-thiolane-1,1-dione
• IUPAC传统名: 3-{2-[4-(4-methyl-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]-2-oxoethyl}-1λ^6-thiolane-1,1-dione
• 别名: 2-{1-[(1,1-dioxidotetrahydro-3-thienyl)acetyl]-4-piperidinyl}-4-methyl-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 12.265123
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.37591305
• LogD (pH = 7.4): 0.72413707
• Log P: 0.7313599
• 摩尔折射率: 100.4502 cm^3
• 极化性: 40.589027 Å^3
• 极化表面积: 83.13 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: 4
• 质子供体: 1
• Log P: 1.01
• LOG S: -2.8
• 极化表面积: 83.13 Å^2
• 可自由旋转的化学键: 3