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

• ChemBase编号: 583220
• 分子式: C27H33FN4O3
• 平均质量: 480.5743232
• 单一同位素质量: 480.25366916
• SMILES: c1(nc2c(n1C1CCN(C(=O)C3N(C)CCCC3)CC1)ccc(c2)F)c1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)c1nc2c(n1C1CCN(CC1)C(=O)C1CCCCN1C)ccc(c2)F
• InChI: InChI=1S/C27H33FN4O3/c1-30-13-5-4-6-23(30)27(33)31-14-11-20(12-15-31)32-22-9-8-19(28)17-21(22)29-26(32)18-7-10-24(34-2)25(16-18)35-3/h7-10,16-17,20,23H,4-6,11-15H2,1-3H3
• InChIKey: SEYZRNWBLHLZFD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.99512607
• LogD (pH = 7.4): 2.8664174
• Log P: 3.5428312
• 摩尔折射率: 143.1482 cm^3
• 极化性: 52.967384 Å^3
• 极化表面积: 59.83 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.02
• LOG S: -4.13
• 极化表面积: 59.83 Å^2
• 可自由旋转的化学键: 3