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

• ChemBase编号: 334702
• 分子式: C19H22N4O
• 平均质量: 322.40418
• 单一同位素质量: 322.17936134
• SMILES: n1c([nH]c2c1c(ccc2)C)C1CCN(C(=O)c2n(ccc2)C)CC1
• Canonical SMILES: Cc1cccc2c1nc([nH]2)C1CCN(CC1)C(=O)c1cccn1C
• InChI: InChI=1S/C19H22N4O/c1-13-5-3-6-15-17(13)21-18(20-15)14-8-11-23(12-9-14)19(24)16-7-4-10-22(16)2/h3-7,10,14H,8-9,11-12H2,1-2H3,(H,20,21)
• InChIKey: JZRQMIPSXKCUMZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.265123
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.3317995
• LogD (pH = 7.4): 2.6800232
• Log P: 2.687246
• 摩尔折射率: 94.6514 cm^3
• 极化性: 36.793518 Å^3
• 极化表面积: 53.92 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: 1
• Log P: 1.31
• LOG S: -2.67
• 极化表面积: 53.92 Å^2
• 可自由旋转的化学键: 2