1-(2-{4-[2-(methoxymethyl)-5-(trifluoromethyl)-1H-1,3-benzodiazol-1-yl]piperidin-1-yl}-2-oxoethyl)-4-phenylpyrrolidin-2-one

• ChemBase编号: 669202
• 分子式: C27H29F3N4O3
• 平均质量: 514.5393696
• 单一同位素质量: 514.21917547
• SMILES: c1(nc2c(n1C1CCN(C(=O)CN3C(=O)CC(C3)c3ccccc3)CC1)ccc(C(F)(F)F)c2)COC
• Canonical SMILES: COCc1nc2c(n1C1CCN(CC1)C(=O)CN1CC(CC1=O)c1ccccc1)ccc(c2)C(F)(F)F
• InChI: InChI=1S/C27H29F3N4O3/c1-37-17-24-31-22-14-20(27(28,29)30)7-8-23(22)34(24)21-9-11-32(12-10-21)26(36)16-33-15-19(13-25(33)35)18-5-3-2-4-6-18/h2-8,14,19,21H,9-13,15-17H2,1H3
• InChIKey: ATMYVJPJNIASQL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{4-[2-(methoxymethyl)-5-(trifluoromethyl)-1H-1,3-benzodiazol-1-yl]piperidin-1-yl}-2-oxoethyl)-4-phenylpyrrolidin-2-one
• IUPAC传统名: 1-(2-{4-[2-(methoxymethyl)-5-(trifluoromethyl)-1,3-benzodiazol-1-yl]piperidin-1-yl}-2-oxoethyl)-4-phenylpyrrolidin-2-one
• 别名: 1-(2-{4-[2-(methoxymethyl)-5-(trifluoromethyl)-1H-benzimidazol-1-yl]-1-piperidinyl}-2-oxoethyl)-4-phenyl-2-pyrrolidinone

理论计算性质

JChem

• Acid pKa: 19.477034
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.378453
• LogD (pH = 7.4): 2.4074612
• Log P: 2.4078448
• 摩尔折射率: 131.6174 cm^3
• 极化性: 50.8239 Å^3
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.96
• LOG S: -5.3
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 5