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

• ChemBase编号: 591682
• 分子式: C27H33FN4O2
• 平均质量: 464.5749232
• 单一同位素质量: 464.25875454
• SMILES: c1(nc2c(n1C1CCN(C(=O)C3N(C)CCCC3)CC1)ccc(c2)F)Cc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1Cc1nc2c(n1C1CCN(CC1)C(=O)C1CCCCN1C)ccc(c2)F
• InChI: InChI=1S/C27H33FN4O2/c1-30-14-6-5-8-24(30)27(33)31-15-12-21(13-16-31)32-23-11-10-20(28)18-22(23)29-26(32)17-19-7-3-4-9-25(19)34-2/h3-4,7,9-11,18,21,24H,5-6,8,12-17H2,1-2H3
• InChIKey: URVLDVICFFKJFI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.8344434
• LogD (pH = 7.4): 2.9508808
• Log P: 3.6331367
• 摩尔折射率: 130.746 cm^3
• 极化性: 51.540936 Å^3
• 极化表面积: 50.6 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: 5
• 质子供体: 0
• Log P: 4.18
• LOG S: -4.33
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 4