3-{1-[3-(1H-1,3-benzodiazol-1-yl)propanoyl]piperidin-3-yl}-N-(4-fluoro-2-methylphenyl)propanamide

• ChemBase编号: 716187
• 分子式: C25H29FN4O2
• 平均质量: 436.5217632
• 单一同位素质量: 436.22745441
• SMILES: n1cn(c2c1cccc2)CCC(=O)N1CC(CCC(=O)Nc2c(cc(cc2)F)C)CCC1
• Canonical SMILES: O=C(Nc1ccc(cc1C)F)CCC1CCCN(C1)C(=O)CCn1cnc2c1cccc2
• InChI: InChI=1S/C25H29FN4O2/c1-18-15-20(26)9-10-21(18)28-24(31)11-8-19-5-4-13-29(16-19)25(32)12-14-30-17-27-22-6-2-3-7-23(22)30/h2-3,6-7,9-10,15,17,19H,4-5,8,11-14,16H2,1H3,(H,28,31)
• InChIKey: SDBJJRHQKPJVPH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[3-(1H-1,3-benzodiazol-1-yl)propanoyl]piperidin-3-yl}-N-(4-fluoro-2-methylphenyl)propanamide
• IUPAC传统名: 3-{1-[3-(1,3-benzodiazol-1-yl)propanoyl]piperidin-3-yl}-N-(4-fluoro-2-methylphenyl)propanamide
• 别名: 3-{1-[3-(1H-benzimidazol-1-yl)propanoyl]-3-piperidinyl}-N-(4-fluoro-2-methylphenyl)propanamide

理论计算性质

JChem

• Acid pKa: 14.6285515
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.4091148
• LogD (pH = 7.4): 3.706934
• Log P: 3.7132454
• 摩尔折射率: 123.2807 cm^3
• 极化性: 47.584866 Å^3
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.18
• LOG S: -6.43
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 7