4-methyl-2-[1-(1-methylpiperidine-2-carbonyl)piperidin-4-yl]-1H-1,3-benzodiazole

• ChemBase编号: 613972
• 分子式: C20H28N4O
• 平均质量: 340.46252
• 单一同位素质量: 340.22631154
• SMILES: n1c([nH]c2c1c(ccc2)C)C1CCN(C(=O)C2N(C)CCCC2)CC1
• Canonical SMILES: CN1CCCCC1C(=O)N1CCC(CC1)c1nc2c([nH]1)cccc2C
• InChI: InChI=1S/C20H28N4O/c1-14-6-5-7-16-18(14)22-19(21-16)15-9-12-24(13-10-15)20(25)17-8-3-4-11-23(17)2/h5-7,15,17H,3-4,8-13H2,1-2H3,(H,21,22)
• InChIKey: QNZARYAVOOXYJL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.265145
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.2270038
• LogD (pH = 7.4): 1.8813317
• Log P: 2.5633311
• 摩尔折射率: 99.7642 cm^3
• 极化性: 39.801086 Å^3
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.66
• LOG S: -3.95
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 2