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

• ChemBase编号: 821459
• 分子式: C20H23N3O2S
• 平均质量: 369.48052
• 单一同位素质量: 369.15109799
• SMILES: n1c([nH]c2c1c(ccc2)C)C1CCN(C(=O)c2sc(cc2)COC)CC1
• Canonical SMILES: COCc1ccc(s1)C(=O)N1CCC(CC1)c1nc2c([nH]1)cccc2C
• InChI: InChI=1S/C20H23N3O2S/c1-13-4-3-5-16-18(13)22-19(21-16)14-8-10-23(11-9-14)20(24)17-7-6-15(26-17)12-25-2/h3-7,14H,8-12H2,1-2H3,(H,21,22)
• InChIKey: MYRPDNGCOUHHKD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[5-(methoxymethyl)thiophene-2-carbonyl]piperidin-4-yl}-4-methyl-1H-1,3-benzodiazole
• IUPAC传统名: 2-{1-[5-(methoxymethyl)thiophene-2-carbonyl]piperidin-4-yl}-4-methyl-1H-1,3-benzodiazole
• 别名: 2-(1-{[5-(methoxymethyl)-2-thienyl]carbonyl}-4-piperidinyl)-4-methyl-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): 3.029336
• LogD (pH = 7.4): 3.3775594
• Log P: 3.3847823
• 摩尔折射率: 103.3595 cm^3
• 极化性: 40.351288 Å^3
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.75
• LOG S: -4.24
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 4