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

• ChemBase编号: 668681
• 分子式: C22H23N5O
• 平均质量: 373.45092
• 单一同位素质量: 373.19026038
• SMILES: n1c([nH]c2c1c(ccc2)C)C1CCN(C(=O)c2cc3nc([nH]c3cc2)C)CC1
• Canonical SMILES: Cc1nc2c([nH]1)ccc(c2)C(=O)N1CCC(CC1)c1[nH]c2c(n1)c(C)ccc2
• InChI: InChI=1S/C22H23N5O/c1-13-4-3-5-18-20(13)26-21(25-18)15-8-10-27(11-9-15)22(28)16-6-7-17-19(12-16)24-14(2)23-17/h3-7,12,15H,8-11H2,1-2H3,(H,23,24)(H,25,26)
• InChIKey: FAJHLFABGDEMTQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-2-[1-(2-methyl-1H-1,3-benzodiazole-5-carbonyl)piperidin-4-yl]-1H-1,3-benzodiazole
• IUPAC传统名: 4-methyl-2-[1-(2-methyl-1H-1,3-benzodiazole-5-carbonyl)piperidin-4-yl]-1H-1,3-benzodiazole
• 别名: 4-methyl-2-{1-[(2-methyl-1H-benzimidazol-5-yl)carbonyl]-4-piperidinyl}-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 11.9325285
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.2353265
• LogD (pH = 7.4): 2.8606248
• Log P: 2.8730075
• 摩尔折射率: 108.4696 cm^3
• 极化性: 43.426743 Å^3
• 极化表面积: 77.67 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: 2
• Log P: 2.05
• LOG S: -4.78
• 极化表面积: 77.67 Å^2
• 可自由旋转的化学键: 2