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

• ChemBase编号: 573254
• 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)C1CN(C(=O)c2n(ccc2)C)CCC1
• Canonical SMILES: Cc1cccc2c1nc([nH]2)C1CCCN(C1)C(=O)c1cccn1C
• InChI: InChI=1S/C19H22N4O/c1-13-6-3-8-15-17(13)21-18(20-15)14-7-4-11-23(12-14)19(24)16-9-5-10-22(16)2/h3,5-6,8-10,14H,4,7,11-12H2,1-2H3,(H,20,21)
• InChIKey: WEWBEFOHKGPNDZ-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-3-yl]-1H-1,3-benzodiazole
• IUPAC传统名: 4-methyl-2-[1-(1-methylpyrrole-2-carbonyl)piperidin-3-yl]-1H-1,3-benzodiazole
• 别名: 4-methyl-2-{1-[(1-methyl-1H-pyrrol-2-yl)carbonyl]-3-piperidinyl}-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 12.237623
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.5014238
• LogD (pH = 7.4): 2.8363478
• Log P: 2.8431535
• 摩尔折射率: 94.4974 cm^3
• 极化性: 36.793438 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: 1.35
• LOG S: -2.7
• 极化表面积: 53.92 Å^2
• 可自由旋转的化学键: 2