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

• ChemBase编号: 863437
• 分子式: C20H23N3O2S
• 平均质量: 369.48052
• 单一同位素质量: 369.15109799
• SMILES: c1(C(=O)N2CC(Cc3nc4c([nH]3)cccc4)CCC2)sc(cc1)COC
• Canonical SMILES: COCc1ccc(s1)C(=O)N1CCCC(C1)Cc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C20H23N3O2S/c1-25-13-15-8-9-18(26-15)20(24)23-10-4-5-14(12-23)11-19-21-16-6-2-3-7-17(16)22-19/h2-3,6-9,14H,4-5,10-13H2,1H3,(H,21,22)
• InChIKey: RJELMKDFMNWFRB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.827973
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9028015
• LogD (pH = 7.4): 3.1338825
• Log P: 3.137916
• 摩尔折射率: 102.8164 cm^3
• 极化性: 40.42904 Å^3
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.55
• LOG S: -4.07
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 5