1-[1-(5-methylthiophene-2-carbonyl)piperidin-4-yl]-2-(oxolan-2-yl)-1H-1,3-benzodiazole

• ChemBase编号: 730650
• 分子式: C22H25N3O2S
• 平均质量: 395.5178
• 单一同位素质量: 395.16674806
• SMILES: c1(nc2c(n1C1CCN(C(=O)c3sc(cc3)C)CC1)cccc2)C1OCCC1
• Canonical SMILES: Cc1ccc(s1)C(=O)N1CCC(CC1)n1c(nc2c1cccc2)C1CCCO1
• InChI: InChI=1S/C22H25N3O2S/c1-15-8-9-20(28-15)22(26)24-12-10-16(11-13-24)25-18-6-3-2-5-17(18)23-21(25)19-7-4-14-27-19/h2-3,5-6,8-9,16,19H,4,7,10-14H2,1H3
• InChIKey: ZHNXOZQCBQUULT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(5-methylthiophene-2-carbonyl)piperidin-4-yl]-2-(oxolan-2-yl)-1H-1,3-benzodiazole
• IUPAC传统名: 1-[1-(5-methylthiophene-2-carbonyl)piperidin-4-yl]-2-(oxolan-2-yl)-1,3-benzodiazole
• 别名: 1-{1-[(5-methyl-2-thienyl)carbonyl]-4-piperidinyl}-2-(tetrahydro-2-furanyl)-1H-benzimidazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.6768322
• LogD (pH = 7.4): 3.7159696
• Log P: 3.716494
• 摩尔折射率: 110.3846 cm^3
• 极化性: 43.301746 Å^3
• 极化表面积: 47.36 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: 0
• Log P: 2.27
• LOG S: -5.8
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 3