1-ethyl-2-({3-[4-(methylsulfanyl)benzoyl]piperidin-1-yl}methyl)-1H-1,3-benzodiazole

• ChemBase编号: 792197
• 分子式: C23H27N3OS
• 平均质量: 393.54498
• 单一同位素质量: 393.1874835
• SMILES: c1(nc2c(n1CC)cccc2)CN1CC(C(=O)c2ccc(SC)cc2)CCC1
• Canonical SMILES: CSc1ccc(cc1)C(=O)C1CCCN(C1)Cc1nc2c(n1CC)cccc2
• InChI: InChI=1S/C23H27N3OS/c1-3-26-21-9-5-4-8-20(21)24-22(26)16-25-14-6-7-18(15-25)23(27)17-10-12-19(28-2)13-11-17/h4-5,8-13,18H,3,6-7,14-16H2,1-2H3
• InChIKey: SEQHGUCCQYAZIW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-2-({3-[4-(methylsulfanyl)benzoyl]piperidin-1-yl}methyl)-1H-1,3-benzodiazole
• IUPAC传统名: 1-ethyl-2-({3-[4-(methylsulfanyl)benzoyl]piperidin-1-yl}methyl)-1,3-benzodiazole
• 别名: {1-[(1-ethyl-1H-benzimidazol-2-yl)methyl]-3-piperidinyl}[4-(methylthio)phenyl]methanone

理论计算性质

JChem

• Acid pKa: 16.494009
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.9105058
• LogD (pH = 7.4): 4.305462
• Log P: 4.4660254
• 摩尔折射率: 117.2874 cm^3
• 极化性: 46.516 Å^3
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.76
• LOG S: -4.83
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 4