5-(3,3-diphenylpiperidine-1-carbonyl)-2-methyl-1H-1,3-benzodiazole

• ChemBase编号: 465577
• 分子式: C26H25N3O
• 平均质量: 395.4962
• 单一同位素质量: 395.19976244
• SMILES: N1(C(=O)c2cc3nc([nH]c3cc2)C)CC(c2ccccc2)(c2ccccc2)CCC1
• Canonical SMILES: O=C(c1ccc2c(c1)nc([nH]2)C)N1CCCC(C1)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C26H25N3O/c1-19-27-23-14-13-20(17-24(23)28-19)25(30)29-16-8-15-26(18-29,21-9-4-2-5-10-21)22-11-6-3-7-12-22/h2-7,9-14,17H,8,15-16,18H2,1H3,(H,27,28)
• InChIKey: NFJCDPMODSHMBU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3,3-diphenylpiperidine-1-carbonyl)-2-methyl-1H-1,3-benzodiazole
• IUPAC传统名: 5-(3,3-diphenylpiperidine-1-carbonyl)-2-methyl-1H-1,3-benzodiazole
• 别名: 5-[(3,3-diphenylpiperidin-1-yl)carbonyl]-2-methyl-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 12.203569
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.259631
• LogD (pH = 7.4): 4.536358
• Log P: 4.5415087
• 摩尔折射率: 129.9771 cm^3
• 极化性: 46.97286 Å^3
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.83
• LOG S: -6.07
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 3