4-methyl-2-{1-[5-(oxolan-2-yl)thiophene-2-carbonyl]piperidin-4-yl}-1H-1,3-benzodiazole

• ChemBase编号: 659571
• 分子式: C22H25N3O2S
• 平均质量: 395.5178
• 单一同位素质量: 395.16674806
• SMILES: n1c([nH]c2c1c(ccc2)C)C1CCN(C(=O)c2sc(cc2)C2OCCC2)CC1
• Canonical SMILES: O=C(c1ccc(s1)C1CCCO1)N1CCC(CC1)c1nc2c([nH]1)cccc2C
• InChI: InChI=1S/C22H25N3O2S/c1-14-4-2-5-16-20(14)24-21(23-16)15-9-11-25(12-10-15)22(26)19-8-7-18(28-19)17-6-3-13-27-17/h2,4-5,7-8,15,17H,3,6,9-13H2,1H3,(H,23,24)
• InChIKey: KOYDDWIETROIFT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.265123
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.4949005
• LogD (pH = 7.4): 3.843124
• Log P: 3.8503468
• 摩尔折射率: 110.5707 cm^3
• 极化性: 43.305824 Å^3
• 极化表面积: 58.22 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: 2.97
• LOG S: -4.62
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 3