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

• ChemBase编号: 522662
• 分子式: C31H28F3N5O3
• 平均质量: 575.5809296
• 单一同位素质量: 575.21442444
• SMILES: n1(nc(c2c(c1=O)cccc2)c1ccccc1)CC(=O)N1CCC(n2c(nc3c2ccc(C(F)(F)F)c3)COC)CC1
• Canonical SMILES: COCc1nc2c(n1C1CCN(CC1)C(=O)Cn1nc(c3ccccc3)c3c(c1=O)cccc3)ccc(c2)C(F)(F)F
• InChI: InChI=1S/C31H28F3N5O3/c1-42-19-27-35-25-17-21(31(32,33)34)11-12-26(25)39(27)22-13-15-37(16-14-22)28(40)18-38-30(41)24-10-6-5-9-23(24)29(36-38)20-7-3-2-4-8-20/h2-12,17,22H,13-16,18-19H2,1H3
• InChIKey: FJRNBTQREMFDPT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.6129675
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.1960254
• LogD (pH = 7.4): 4.2250333
• Log P: 4.225417
• 摩尔折射率: 150.9619 cm^3
• 极化性: 57.197582 Å^3
• 极化表面积: 80.03 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: 6
• 质子供体: 0
• Log P: 2.44
• LOG S: -7.94
• 极化表面积: 82.25 Å^2
• 可自由旋转的化学键: 5