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

• ChemBase编号: 766819
• 分子式: C19H22N4O
• 平均质量: 322.40418
• 单一同位素质量: 322.17936134
• SMILES: c1(nc2c(n1C)cccc2)C1CCN(C(=O)c2n(ccc2)C)CC1
• Canonical SMILES: Cn1cccc1C(=O)N1CCC(CC1)c1nc2c(n1C)cccc2
• InChI: InChI=1S/C19H22N4O/c1-21-11-5-8-17(21)19(24)23-12-9-14(10-13-23)18-20-15-6-3-4-7-16(15)22(18)2/h3-8,11,14H,9-10,12-13H2,1-2H3
• InChIKey: HBQJIOHGPKGHIM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.237449
• LogD (pH = 7.4): 2.3950293
• Log P: 2.3975008
• 摩尔折射率: 94.5069 cm^3
• 极化性: 36.790462 Å^3
• 极化表面积: 43.06 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: 2
• 质子供体: 0
• Log P: 1.32
• LOG S: -2.68
• 极化表面积: 43.06 Å^2
• 可自由旋转的化学键: 2